Gaussian 09 GINC-KIMIK2065 CBGUSER 000213075 EM64L-G09RevD.01 17-Nov-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 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15388.inp" -scrdir="/scratch/" chk=000213075.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 000213075 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 7 12 8 28 12 12 13 29 6 7 8 9 10 14 15 16 17 18 19 20 21 22 11 23 24 25 26 27 30 31 32 1.4613 1.3898 1.4346 0.9788 1.2131 1.3934 1.4794 1.0188 1.5455 1.5446 1.555 1.5344 1.5345 1.1076 1.1089 1.1042 1.106 1.1051 1.1041 1.0998 1.0963 1.0941 1.5274 1.1132 1.1064 1.0951 1.0962 1.0962 1.1039 1.1023 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 14 1 1 1 5 5 16 2 2 2 5 5 18 5 5 5 20 20 21 6 6 6 11 11 23 10 10 10 25 25 26 1 1 3 4 4 4 30 30 31 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 28 13 29 29 7 8 9 8 9 9 10 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 3 4 4 30 31 32 31 32 32 116.6305 109.9796 118.2792 118.6198 116.4054 111.5183 107.3714 111.7395 109.3946 107.6961 109.088 114.2896 109.0693 109.2254 109.2312 108.8697 105.8136 109.2016 102.2063 110.0019 112.4693 112.5002 109.968 111.7079 102.6757 109.1938 111.586 111.2057 110.1469 110.7977 111.1899 112.4691 106.6327 108.33 107.1662 111.3872 109.7149 110.369 109.2832 109.6703 106.2801 111.8948 111.4981 110.9165 107.6289 107.5243 107.1509 123.8266 107.8599 128.2657 108.9017 112.6095 110.4502 109.0938 107.7242 107.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 28 28 28 13 13 29 29 12 12 12 29 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 6 6 6 23 23 23 24 24 24 1 1 1 1 1 2 2 2 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 16 17 3 4 5 18 19 1 3 1 3 30 31 32 30 31 32 10 14 15 10 14 15 10 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 105.4238 -135.2748 -18.4949 11.1003 -166.5664 -70.8088 169.4943 52.6152 -162.2524 20.2166 -11.9287 170.5402 -147.1797 91.6794 -29.0729 61.8479 -59.293 179.9547 -59.2721 178.1559 62.9476 -179.0972 58.3309 -56.8775 61.3237 -61.2482 -176.4566 -66.6623 -179.3881 55.7701 51.9608 -60.7649 174.3932 170.4009 57.6752 -67.1667 -177.028 -62.7286 60.6944 61.8018 176.1012 -60.4758 -55.7681 58.5314 -178.0457 166.1977 47.797 -72.394 -71.0012 170.5981 50.407 47.6357 -70.765 169.0439 -173.9854 64.8775 -51.9109 -51.5017 -172.6387 70.5729 63.6007 -57.5363 -174.3247 61.039 -59.5645 -178.894 -177.5722 61.8244 -57.5052 -61.4386 177.9579 58.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 192 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= 6786 NPrTT= 33741 LenC2= 6397 LenP2D= 21389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00287 0.00294 0.00318 0.00340 0.00408 0.00528 0.00789 0.00896 0.01095 0.01743 0.01859 0.03390 0.03656 0.04503 0.04704 0.04784 0.04843 0.04906 0.05149 0.05426 0.05496 0.05570 0.05603 0.05629 0.05918 0.06266 0.07128 0.07285 0.07745 0.08183 0.08980 0.11744 0.12039 0.12188 0.12616 0.13909 0.14065 0.14125 0.14911 0.15286 0.15732 0.15947 0.15981 0.16005 0.16010 0.16020 0.16060 0.16225 0.16325 0.16493 0.21175 0.21877 0.22013 0.22460 0.24114 0.24782 0.25466 0.27801 0.28009 0.28902 0.29059 0.29518 0.31579 0.31958 0.32575 0.32771 0.32835 0.32901 0.33070 0.33184 0.33221 0.33232 0.33376 0.33454 0.33487 0.33813 0.34090 0.34122 0.34160 0.34275 0.34790 0.35270 0.40135 0.40648 0.44451 0.45705 0.51049 0.52524 0.83306 RFO step: Lambda=-1.29215593D-07. 1 2 0.00071812 0.00000089 0.00000063 0.00000011 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 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 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 2.82158 2.67515 2.77841 1.87408 2.37713 2.59926 2.76903 1.92749 2.94527 2.92510 2.95022 2.93175 2.92152 2.10041 2.09751 2.08351 2.08336 2.08599 2.09639 2.08878 2.08937 2.08948 2.91895 2.09071 2.09270 2.09190 2.09020 2.08897 2.08931 2.08967 2.08135 2.03663 1.87236 2.13090 2.05034 2.10169 1.95913 1.87306 1.95568 1.90661 1.86254 1.90635 2.03409 1.88255 1.89834 1.89713 1.89144 1.85208 1.94748 1.82175 1.89277 1.92607 1.95176 1.91946 1.98299 1.83073 1.92501 1.91364 1.91116 1.89739 1.91923 1.92713 1.95752 1.88908 1.88961 1.87937 1.94949 1.91160 1.92013 1.89836 1.90818 1.87443 1.94080 1.93260 1.94353 1.88206 1.88234 1.87996 2.17314 1.90267 2.20736 1.94242 1.94301 1.88289 1.90108 1.89739 1.89594 1.85928 -2.34380 -0.29803 0.01193 -3.13531 -1.28379 2.90968 0.86955 -3.12638 0.00943 -0.00953 3.12628 -2.09964 2.05908 -0.01957 1.06741 -1.05706 -3.13570 -1.14949 2.99544 0.99393 3.03870 0.90044 -1.10107 0.94607 -1.19218 3.08949 -1.30402 2.96210 0.81951 0.77136 -1.24570 2.89489 2.83030 0.81323 -1.32936 2.87642 -1.36481 0.71553 0.74830 2.79025 -1.41259 -1.28296 0.75899 2.83934 2.90265 0.81922 -1.27688 -1.22952 2.97023 0.87413 0.82959 -1.25384 2.93324 -3.13087 1.04806 -1.00842 -1.00024 -3.10449 1.12221 1.00531 -1.09894 3.12777 1.03276 -1.05935 3.13256 -3.13846 1.05261 -1.03866 -1.09659 3.09448 1.00321 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0.00043 0.00048 -0.00007 -0.00030 0.00034 -0.00004 0.00003 0.00001 -0.00008 -0.00003 -0.00005 0.00003 -0.00010 -0.00007 0.00000 0.00001 0.00004 -0.00004 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00004 -0.00018 0.00000 0.00000 0.00025 -0.00023 -0.00029 0.00021 0.00012 -0.00020 0.00016 -0.00001 -0.00010 0.00009 -0.00004 0.00002 0.00008 -0.00005 -0.00032 0.00029 -0.00015 0.00007 -0.00003 0.00016 -0.00036 0.00012 0.00000 0.00020 0.00002 0.00003 -0.00006 -0.00002 0.00004 0.00008 -0.00004 0.00001 0.00013 0.00006 -0.00010 -0.00005 0.00002 -0.00006 0.00009 -0.00001 -0.00003 0.00001 0.00000 -0.00006 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00009 0.00002 -0.00002 0.00000 0.00098 0.00108 0.00134 -0.00141 -0.00141 -0.00237 -0.00250 -0.00261 -0.00092 -0.00092 0.00062 0.00062 0.00005 -0.00003 0.00000 -0.00154 -0.00163 -0.00160 -0.00105 -0.00107 -0.00104 -0.00077 -0.00080 -0.00077 -0.00097 -0.00099 -0.00096 0.00075 0.00053 0.00030 0.00070 0.00049 0.00026 0.00068 0.00046 0.00023 -0.00081 -0.00074 -0.00057 -0.00048 -0.00041 -0.00024 -0.00055 -0.00048 -0.00031 0.00042 0.00037 0.00035 0.00024 0.00019 0.00017 0.00009 0.00004 0.00002 0.00028 0.00022 0.00032 0.00034 0.00028 0.00038 0.00034 0.00028 0.00038 0.00121 0.00115 0.00125 0.00133 0.00127 0.00137 0.00124 0.00117 0.00128 2.82151 2.67485 2.77876 1.87404 2.37716 2.59927 2.76895 1.92745 2.94522 2.92513 2.95013 2.93168 2.92152 2.10042 2.09755 2.08347 2.08333 2.08599 2.09635 2.08878 2.08936 2.08951 2.91892 2.09072 2.09272 2.09190 2.09023 2.08899 2.08935 2.08968 2.08131 2.03645 1.87236 2.13090 2.05059 2.10146 1.95884 1.87327 1.95579 1.90641 1.86270 1.90634 2.03399 1.88264 1.89830 1.89716 1.89152 1.85203 1.94717 1.82204 1.89261 1.92615 1.95173 1.91962 1.98263 1.83085 1.92501 1.91385 1.91117 1.89742 1.91917 1.92711 1.95756 1.88917 1.88956 1.87938 1.94962 1.91165 1.92003 1.89831 1.90819 1.87437 1.94088 1.93259 1.94350 1.88207 1.88233 1.87990 2.17317 1.90266 2.20734 1.94247 1.94305 1.88279 1.90109 1.89738 1.89594 1.86026 -2.34272 -0.29670 0.01052 -3.13672 -1.28616 2.90719 0.86695 -3.12730 0.00850 -0.00890 3.12690 -2.09959 2.05904 -0.01957 1.06586 -1.05869 -3.13730 -1.15054 2.99437 0.99288 3.03793 0.89965 -1.10183 0.94511 -1.19317 3.08853 -1.30327 2.96263 0.81981 0.77206 -1.24521 2.89515 2.83097 0.81369 -1.32913 2.87561 -1.36556 0.71496 0.74782 2.78984 -1.41283 -1.28350 0.75851 2.83903 2.90308 0.81959 -1.27653 -1.22927 2.97043 0.87430 0.82968 -1.25381 2.93326 -3.13060 1.04828 -1.00810 -0.99990 -3.10421 1.12259 1.00565 -1.09866 3.12815 1.03397 -1.05821 3.13381 -3.13713 1.05388 -1.03729 -1.09535 3.09566 1.00449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000019 0.003101 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.192760e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 7 12 8 28 12 12 13 29 6 7 8 9 10 14 15 16 17 18 19 20 21 22 11 23 24 25 26 27 30 31 32 1.4931 1.4156 1.4703 0.9917 1.2579 1.3755 1.4653 1.02 1.5586 1.5479 1.5612 1.5514 1.546 1.1115 1.11 1.1025 1.1025 1.1039 1.1094 1.1053 1.1056 1.1057 1.5446 1.1064 1.1074 1.107 1.1061 1.1054 1.1056 1.1058 1.1014 -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 = 0.0|-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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 14 1 1 1 5 5 16 2 2 2 5 5 18 5 5 5 20 20 21 6 6 6 11 11 23 10 10 10 25 25 26 1 1 3 4 4 4 30 30 31 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 28 13 29 29 7 8 9 8 9 9 10 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 3 4 4 30 31 32 31 32 32 116.6904 107.2782 122.0913 117.4756 120.4178 112.2496 107.3182 112.0521 109.2408 106.7158 109.2258 116.5448 107.8622 108.7669 108.6978 108.3713 106.1164 111.5827 104.3784 108.4475 110.3559 111.8274 109.9769 113.6168 104.8931 110.2947 109.6437 109.5013 108.7125 109.9636 110.4167 112.1577 108.2365 108.2664 107.6799 111.6975 109.5264 110.0154 108.7681 109.3304 107.3968 111.1994 110.7301 111.356 107.834 107.8499 107.7138 124.5117 109.0149 126.4724 111.2927 111.3265 107.8814 108.9236 108.7127 108.6295 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 28 28 28 13 13 29 29 12 12 12 29 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 6 6 6 23 23 23 24 24 1 1 1 1 1 2 2 2 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 16 17 3 4 5 18 19 1 3 1 3 30 31 32 30 31 32 10 14 15 10 14 15 10 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 106.5287 -134.2896 -17.0761 0.6836 -179.6403 -73.5558 166.7126 49.8217 -179.1281 0.5401 -0.5458 179.1224 -120.3005 117.9765 -1.121 61.1581 -60.565 -179.6625 -65.8609 171.6261 56.9478 174.1046 51.5917 -63.0866 54.2061 -68.3069 177.0148 -74.7148 169.7158 46.9544 44.1959 -71.3735 165.865 162.1641 46.5947 -76.1667 164.8069 -78.198 40.9971 42.8743 159.8694 -80.9356 -73.5079 43.4871 162.6822 166.3098 46.9379 -73.16 -70.4462 170.1819 50.084 47.5319 -71.84 168.0621 -179.3859 60.0494 -57.7781 -57.3096 -177.8744 64.2982 57.6001 -62.9647 179.2079 59.1728 -60.6965 179.4823 -179.8205 60.3102 -59.511 -62.8299 177.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.373921 0.000000 2.297847 5.476662 0.000000 2.249635 5.294230 2.346687 0.000000 2.450699 2.475161 3.711050 4.331473 0.000000 3.019687 3.790285 3.509305 4.193469 1.545470 0.000000 1.461295 2.969268 2.745393 3.598166 1.544613 2.554509 0.000000 2.832130 1.434618 4.686022 4.536067 1.555003 2.498307 2.529635 0.000000 3.771909 2.898149 4.807975 5.785830 1.534364 2.549384 2.486145 2.516507 0.000000 3.713120 5.051801 3.250349 4.672332 2.587313 1.534495 3.081007 3.909511 3.099901 0.000000 4.894625 6.305158 4.084873 5.312734 3.928033 2.529225 4.519431 5.021586 4.449613 1.527386 0.000000 1.389759 4.719578 1.213105 1.393415 3.369687 3.368257 2.426399 3.975374 4.693047 3.646013 4.551041 0.000000 3.617073 6.768576 2.893649 1.479441 5.682706 5.364375 4.875163 5.995516 7.094654 5.562599 5.954572 2.466511 0.000000 3.988787 4.025854 4.587992 5.084016 2.175754 1.107645 3.505428 2.700304 2.796557 2.168232 2.701514 4.405047 6.250687 0.000000 2.701731 4.050357 3.170344 3.346665 2.178735 1.108934 2.815861 2.690862 3.500257 2.164508 2.792820 2.818377 4.488948 1.768066 0.000000 2.009211 2.676105 3.560084 4.223668 2.215569 3.529983 1.104190 2.809965 2.739048 4.101407 5.577893 3.159906 5.502724 4.365773 3.825283 0.000000 2.112858 4.011424 2.292819 3.860745 2.217317 2.807718 1.105973 3.514243 2.819076 2.734195 4.175628 2.497734 4.909912 3.833172 3.163778 1.810105 0.000000 3.879267 1.993743 5.567072 5.409706 2.214392 2.777280 3.505549 1.105051 2.769600 4.226185 5.142625 4.917547 6.837923 2.513456 3.077333 3.814252 4.390222 0.000000 2.491406 2.078132 4.421604 3.765185 2.208863 2.754066 2.791365 1.104088 3.489691 4.197422 5.161942 3.512802 5.218268 3.064052 2.477382 3.169910 3.792058 1.811244 0.000000 4.082436 2.457941 5.439271 6.250024 2.182238 3.495846 2.823197 2.664903 1.099792 4.158828 5.538530 5.199458 7.615046 3.724933 4.325481 2.632410 3.320015 2.950201 3.701078 0.000000 4.614608 3.380932 5.580018 6.475775 2.184545 2.720203 3.455276 2.857284 1.096314 3.303402 4.391556 5.471525 7.780586 2.519662 3.741162 3.792553 3.774868 2.671505 3.863076 1.761161 0.000000 4.087988 3.851435 4.653308 6.046269 2.198770 2.929226 2.675341 3.486511 1.094122 2.913546 4.295789 4.805186 7.231428 3.327454 3.925788 2.960268 2.563790 3.824746 4.357873 1.778623 1.762685 0.000000 3.268276 5.286209 2.285748 4.084574 2.882689 2.178617 2.776417 4.263973 3.548811 1.113199 2.166822 2.937541 4.844104 3.088824 2.483074 3.800343 2.151214 4.817679 4.418334 4.492600 4.031578 3.217886 0.000000 4.323568 5.185700 3.977080 5.593199 2.790533 2.181863 3.349463 4.224179 2.708852 1.106359 2.166694 4.442206 6.520292 2.581956 3.087588 4.200568 2.897710 4.459621 4.753885 3.768297 2.832408 2.242562 1.775882 0.000000 5.575203 6.457074 5.073036 6.107299 4.223708 2.809760 5.117908 5.151949 4.564355 2.186245 1.095113 5.407652 6.836468 2.527097 3.197629 6.129657 4.911586 5.035863 5.383086 5.650291 4.239073 4.525516 3.094444 2.536387 0.000000 4.793382 6.522244 3.890085 4.759333 4.271026 2.792675 4.751935 5.168511 5.094445 2.182167 1.096234 4.253506 5.261695 3.027093 2.604587 5.851585 4.504206 5.338397 5.073685 6.143224 5.104558 5.069388 2.531274 3.089754 1.768657 0.000000 5.589997 7.195019 4.401594 5.929859 4.750169 3.486748 5.151878 5.977941 5.110808 2.174835 1.096156 5.102578 6.392754 3.728576 3.783857 6.181444 4.597568 6.148119 6.151649 6.196163 5.093177 4.741632 2.494767 2.504475 1.767413 1.764083 0.000000 2.921727 0.978837 5.120298 4.868991 2.748661 4.126460 2.696466 1.993961 3.326236 5.276222 6.601471 4.309329 6.310624 4.580704 4.266858 2.167822 3.751482 2.829361 2.305294 2.858473 4.029662 4.111668 5.305416 5.465497 6.901140 6.760399 7.436801 0.000000 2.357948 4.941612 3.212274 1.018821 4.472760 4.543245 3.811208 4.337314 5.950412 5.286252 6.001873 2.083172 2.137144 5.343131 3.688189 4.256734 4.316084 5.210161 3.437992 6.276533 6.633057 6.358976 4.817293 6.169397 6.695214 5.467178 6.718501 4.470302 0.000000 4.357936 7.268739 3.807841 2.113158 6.263970 5.793551 5.658906 6.412218 7.736889 6.092716 6.283198 3.314587 1.103895 6.551252 4.800341 6.329623 5.785017 7.147014 5.528568 8.289459 8.323333 7.961772 5.507454 7.122160 7.077556 5.449604 6.773753 6.887406 2.503765 0.000000 4.057474 7.208614 3.441501 2.158211 6.337594 6.218875 5.334492 6.618652 7.701812 6.408372 6.918098 3.030765 1.102346 7.155601 5.407720 5.786680 5.357087 7.539023 5.850549 8.114984 8.478569 7.806530 5.603891 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1.551417 2.579087 2.486824 2.537586 0.000000 4.046626 5.153429 3.561198 5.306823 2.640622 1.545999 3.222592 3.949909 3.110316 0.000000 5.167581 6.392262 4.252187 5.948747 3.990232 2.557689 4.618588 5.058630 4.538684 1.544644 0.000000 1.415628 4.351074 1.257922 1.375470 3.462433 3.575511 2.476331 3.969363 4.806648 4.098155 4.921217 0.000000 3.673434 6.330815 2.910809 1.465310 5.810667 5.639557 4.948958 6.017606 7.242097 6.099026 6.459157 2.486079 0.000000 4.089377 4.087513 4.590323 5.477214 2.174225 1.111490 3.514076 2.640259 2.867474 2.174226 2.766527 4.555435 6.472194 0.000000 2.846186 4.021608 3.003920 3.802291 2.185004 1.109956 2.788083 2.752110 3.525769 2.168822 2.763124 2.937944 4.711201 1.775483 0.000000 2.064607 2.650026 3.672116 4.256330 2.190636 3.527316 1.102545 2.872322 2.611253 4.152675 5.618994 3.224918 5.604663 4.344338 3.833928 0.000000 2.118158 3.946742 2.336826 3.854730 2.209163 2.757695 1.102464 3.501126 2.882250 2.835964 4.210943 2.510821 4.937580 3.813768 2.992462 1.805983 0.000000 3.921376 2.052916 5.601682 5.711808 2.194194 2.898936 3.469117 1.103858 2.643069 4.292135 5.292635 5.021381 7.028813 2.600102 3.332686 3.733603 4.354105 0.000000 2.725719 2.126937 4.388347 4.078460 2.196439 2.587870 2.951152 1.109364 3.482759 4.112061 4.976450 3.622415 5.344451 2.697812 2.377194 3.502027 3.846987 1.798591 0.000000 4.046014 2.751614 5.530590 6.301000 2.190806 3.521696 2.807506 2.674330 1.105335 4.184754 5.629690 5.236192 7.666077 3.774522 4.349331 2.493648 3.397211 2.740395 3.754139 0.000000 4.676355 3.709353 5.680967 6.729560 2.196841 2.734642 3.460380 2.881490 1.105647 3.238072 4.443386 5.607357 7.965051 2.593245 3.779356 3.688026 3.821215 2.568801 3.766695 1.791400 0.000000 4.139487 4.062131 4.821983 6.228475 2.218883 2.966344 2.669064 3.512622 1.105707 2.941671 4.416251 4.948430 7.412653 3.438999 3.928337 2.776931 2.642040 3.727706 4.369274 1.791787 1.785385 0.000000 3.678668 5.333007 2.770310 4.812775 2.898923 2.181176 2.905373 4.324431 3.451768 1.106356 2.170162 3.526360 5.530994 3.090681 2.516228 3.828586 2.195241 4.881989 4.473224 4.423409 3.876523 3.071652 0.000000 4.711526 5.386275 4.444917 6.231545 2.890004 2.188252 3.604849 4.260070 2.762553 1.107409 2.178238 4.962062 7.102720 2.538800 3.091804 4.333535 3.218590 4.420027 4.662723 3.848135 2.720393 2.389859 1.784100 0.000000 5.783303 6.563216 5.176249 6.645716 4.289477 2.818153 5.215310 5.144438 4.725961 2.201816 1.106985 5.688901 7.210967 2.567729 3.119403 6.179183 4.981573 5.156990 5.057248 5.806701 4.376701 4.761079 3.101434 2.552510 0.000000 4.977714 6.525175 3.828047 5.343989 4.296210 2.822707 4.751406 5.208040 5.152831 2.195192 1.106088 4.491442 5.676114 3.133613 2.570262 5.826222 4.375717 5.570846 4.900569 6.196205 5.173092 5.122951 2.519485 3.102308 1.788528 0.000000 5.944367 7.311896 4.736675 6.667463 4.829762 3.524939 5.307541 6.032082 5.184884 2.202618 1.105435 5.595682 7.061031 3.783626 3.783600 6.257856 4.713814 6.270171 6.020463 6.281361 5.099611 4.849692 2.523374 2.519664 1.788182 1.785908 0.000000 2.346395 0.991718 4.697053 4.103948 2.808800 4.054519 2.617032 2.002836 3.671519 5.312083 6.543738 3.704807 5.562077 4.505379 4.032820 2.394852 3.701103 2.863139 2.308420 3.348833 4.393403 4.429212 5.310693 5.682157 6.849655 6.549124 7.443535 0.000000 2.347676 4.446409 3.224991 1.019982 4.647186 4.951684 3.839569 4.453203 6.069614 5.855489 6.586558 2.055929 2.168161 5.700839 4.166530 4.271632 4.288950 5.489944 3.837663 6.255864 6.828606 6.471164 5.471035 6.724399 7.182575 6.033519 7.389875 3.600916 0.000000 4.301360 6.690009 3.674360 2.132164 6.244777 5.915540 5.608045 6.279122 7.747169 6.476200 6.649351 3.221438 1.105616 6.608976 4.883094 6.330874 5.688334 7.212175 5.452284 8.208239 8.364276 8.017723 6.055712 7.531467 7.287436 5.763790 7.312741 5.979989 2.576893 0.000000 4.286249 6.911337 3.656138 2.132725 6.613547 6.600043 5.590803 6.791309 7.991336 7.041202 7.476916 3.208726 1.105804 7.469174 5.723463 6.091931 5.573218 7.839091 6.173433 8.318906 8.789825 8.126898 6.391743 8.003065 8.266148 6.721578 8.031093 6.054631 2.574323 1.799495 0.000000 3.918497 6.761060 2.441987 2.085978 5.826757 5.480059 4.959147 6.294792 7.186712 5.662728 5.906346 2.537035 1.101401 6.368098 4.599259 5.707991 4.712756 7.285177 5.697078 7.726145 7.891895 7.216266 4.998369 6.672078 6.750669 5.105677 6.373531 6.061529 3.016340 1.793549 1.792768 0.000000 0.8323343 0.5454364 0.3778442 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= 166 166 166 166 167 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 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= 6786 NPrTT= 33741 LenC2= 6365 LenP2D= 21178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.63D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -633.607341240400 -633.603069694967 0.004271545433 -633.861764849930 -0.258695154963 -633.779959406373 0.081805443557 -633.938384261636 -0.158424855264 -633.969226884173 -0.030842622536 -633.969648114879 -0.000421230706 -633.969714080555 -0.000065965676 -633.969720424132 -0.000006343577 -633.969824567655 -0.000104143522 -633.969824898615 -0.000000330961 -633.969825028124 -0.000000129509 -633.969825129726 -0.000000101601 -633.969825141115 -0.000000011390 -633.969825141772 -0.000000000657 -633.969825141874 -0.000000000102 -633.969825141893 -0.000000000019 -633.969825142 17 6.313893524384e+02 -3.278735933724e+03 1.114639887308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.88465853e-01 -7.86416973e-03 -4.37122182e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004379990 0.009905915 -0.007488903 0.006544237 0.024541507 0.002603472 -0.000739069 -0.046392894 0.042968492 -0.013538366 -0.010757758 0.016473413 0.002761947 0.000913412 -0.006174485 -0.003430786 -0.000731676 0.001948696 0.003966622 0.006400140 0.001819619 0.002727155 -0.004776323 -0.002018103 0.004108885 0.004087833 0.001638122 -0.003982196 -0.000567955 0.005867484 -0.000723158 -0.004388241 0.003034593 -0.011080752 0.036845883 -0.051518342 0.004283739 -0.006606047 -0.006441843 0.001752167 0.001422318 -0.000085802 -0.000728738 -0.000661894 -0.000830383 0.007085430 -0.000728672 0.004567943 0.000523313 0.002399127 -0.001305020 -0.001152967 -0.006947262 0.000523221 -0.000464931 -0.006888789 -0.002352716 -0.001304378 0.003174031 0.000655048 0.004568279 -0.002939184 -0.004045747 -0.000881676 -0.003329505 0.006418526 0.004496705 -0.001429029 -0.003194664 0.001799434 -0.000383791 -0.000781694 0.006637671 0.000192754 -0.003810869 -0.005086179 -0.000513975 -0.004396916 0.000150360 -0.005101322 0.004116687 -0.008303726 0.003120276 0.002726010 0.005766274 0.002533134 -0.000399760 -0.001693476 -0.000333515 0.000205969 -0.002250229 0.002407356 0.001279211 0.002568401 0.005534146 -0.002001259 0.051518342 0.010494184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.982906948252 -633.982934416795 -0.000027468543 -633.982934084674 0.000000332122 -633.982934689161 -0.000000604488 -633.982934692049 -0.000000002887 -633.982934711465 -0.000000019417 -633.982934711853 -0.000000000388 -633.982934711875 -0.000000000023 -633.982934711864 0.000000000011 -633.982934712 9 6.308640015583e+02 -3.251224500543e+03 1.101237232500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 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 -18.801127 -18.749522 -18.747744 -14.037941 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85940 0.94087 0.89901 1.05738 1.14601 1.22428 0.28054 0.35834 0.43943 1.13235 0.85948 0.94628 0.90753 1.05013 1.06144 1.32493 0.26774 0.36682 0.52709 1.13251 0.85920 0.97159 0.85529 1.22590 1.07134 1.08843 0.43321 0.29746 0.35868 1.15908 0.83131 0.81985 0.68829 1.00644 1.01934 1.10261 0.18698 0.21414 0.34816 1.17439 0.81396 0.72940 0.46977 0.84672 0.86806 0.85286 -0.04484 -0.05610 -0.05290 1.17432 0.81415 0.72235 0.65583 0.91670 0.85374 0.88013 0.19107 0.04607 0.15707 1.17445 0.81404 0.74287 0.68025 0.73114 0.99029 0.85311 0.04612 0.27796 0.14372 1.17444 0.81413 0.74062 0.64686 0.93919 0.73368 0.89947 0.24281 0.07233 0.14900 1.17424 0.81428 0.72159 0.73017 0.87805 0.92795 0.90300 0.18090 0.24603 0.20887 1.17428 0.81427 0.72280 0.61927 0.92648 0.85004 0.88257 0.19870 0.04349 0.15298 1.17426 0.81435 0.72451 0.69086 0.91699 0.87585 0.90576 0.23106 0.15257 0.21323 1.17454 0.81439 0.80139 0.12475 0.82292 0.81857 0.82048 0.07675 0.10473 0.11700 1.17424 0.81445 0.73194 0.69786 0.85115 0.87701 0.96234 0.13118 0.15703 0.20950 0.51280 0.29694 0.51360 0.28614 0.51466 0.23578 0.50965 0.23365 0.51725 0.26336 0.51583 0.28238 0.50839 0.24759 0.51040 0.27262 0.51143 0.27025 0.51344 0.25498 0.51631 0.27664 0.51112 0.28644 0.51058 0.27203 0.51135 0.27235 0.48501 0.16079 0.49134 0.18468 0.51135 0.25925 0.51122 0.25848 0.50451 0.22330 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.337596 -0.443789 -0.293627 -0.376203 0.398674 -0.411426 -0.453948 -0.412534 -0.785081 -0.384873 -0.699448 0.324470 -0.606704 0.190263 0.200256 0.249567 0.256698 0.219385 0.201798 0.244023 0.216979 0.218320 0.231573 0.207047 0.202441 0.217386 0.216295 0.354195 0.323972 0.229397 0.230306 0.272184 0.00000 -8.45970726e-01 -1.33757016e-01 -5.36489478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1502 -0.3400 -1.3636 2.5688 -68.3099 -91.7359 -79.7990 -6.4888 7.6412 4.3601 11.6383 -11.7876 0.1493 -6.4888 7.6412 4.3601 -84.8959 -14.5747 14.7222 -35.3058 0.1175 -17.9576 -15.1708 4.7952 14.5811 1.9965 -2052.9408 -1555.2433 -404.3568 -23.2385 -55.5863 -117.2381 93.9538 -90.3873 60.3753 -631.4595 -432.7579 -316.0974 21.5724 1.8547 -24.6740 0 -633.9829347 5.415E-9 2.824E-5 8.6528225,-8.7637946,0.110972,-4.8242875,5.6810418,3.2415939 C01 [X(C9H19N1O3)] -0.8459707 -0.133757 -0.5364895 @ -0.000043327 -0.000083536 -0.000071174 -0.000037512 0.000067138 0.000059073 0.000006989 -0.000002057 -0.000004541 -0.000016133 0.000030154 0.000048309 0.000059603 0.000002838 -0.000032807 -0.000021266 0.000012775 0.000018442 -0.000064073 0.000015349 0.000030907 0.000036089 -0.000089504 -0.000048377 -0.000023188 -0.000002933 -0.000024629 -0.000016577 0.000000831 -0.000004085 0.000010902 0.000028042 0.000009975 0.000112410 0.000046515 0.000054096 0.000010289 0.000000266 -0.000010236 0.000004602 0.000001861 -0.000004145 -0.000017418 -0.000002521 -0.000004187 0.000009742 0.000004079 0.000005849 -0.000004532 -0.000004963 -0.000012523 -0.000001250 -0.000006015 -0.000006138 -0.000004446 -0.000009956 0.000010806 -0.000000987 0.000012350 -0.000003171 0.000001014 -0.000003607 -0.000011848 0.000002511 -0.000005217 0.000018761 0.000006775 -0.000006633 0.000010971 0.000013247 0.000019282 0.000009080 0.000013670 -0.000010893 0.000000454 -0.000014575 -0.000003438 -0.000000650 -0.000002152 -0.000004309 0.000020768 -0.000008468 0.000006379 -0.000036524 -0.000013479 -0.000018775 -0.000024028 -0.000000560 -0.000010101 -0.000006485 -0.000008422 0.000000486 0.000007096 0.000010523 0.000016116 0.000000961 170.10119999999995 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000213075 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16137.inp" -scrdir="/scratch/" chk=000213075-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 000213075 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000574 0.000112 0.066191 0.018118 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.247905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.1403273323 168 388 168 52 52 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985165 0.000000 2.367324 5.216460 0.000000 2.272607 4.882258 2.351874 0.000000 2.515092 2.537354 3.745161 4.538622 0.000000 3.189674 3.838123 3.536187 4.628559 1.558567 0.000000 1.493116 2.853451 2.814795 3.655620 1.547896 2.579159 0.000000 2.826000 1.470273 4.635091 4.662830 1.561192 2.512983 2.534956 0.000000 3.812071 3.149855 4.923312 5.966761 1.551417 2.579088 2.486825 2.537586 0.000000 4.046626 5.153428 3.561197 5.306823 2.640621 1.545999 3.222591 3.949909 3.110316 0.000000 5.167582 6.392262 4.252188 5.948747 3.990232 2.557689 4.618588 5.058629 4.538684 1.544644 0.000000 1.415627 4.351074 1.257922 1.375470 3.462433 3.575511 2.476330 3.969362 4.806648 4.098154 4.921217 0.000000 3.673434 6.330815 2.910810 1.465310 5.810667 5.639558 4.948958 6.017606 7.242098 6.099026 6.459158 2.486080 0.000000 4.089377 4.087513 4.590323 5.477214 2.174225 1.111489 3.514075 2.640258 2.867474 2.174225 2.766527 4.555434 6.472194 0.000000 2.846186 4.021609 3.003919 3.802291 2.185005 1.109956 2.788083 2.752111 3.525770 2.168822 2.763123 2.937943 4.711201 1.775483 0.000000 2.064606 2.650027 3.672115 4.256330 2.190636 3.527316 1.102545 2.872322 2.611253 4.152674 5.618994 3.224918 5.604662 4.344337 3.833928 0.000000 2.118159 3.946743 2.336825 3.854731 2.209164 2.757695 1.102464 3.501126 2.882250 2.835964 4.210943 2.510821 4.937580 3.813768 2.992462 1.805982 0.000000 3.921377 2.052917 5.601682 5.711808 2.194194 2.898936 3.469118 1.103859 2.643069 4.292135 5.292634 5.021380 7.028813 2.600102 3.332687 3.733604 4.354106 0.000000 2.725719 2.126937 4.388346 4.078459 2.196439 2.587869 2.951152 1.109364 3.482759 4.112060 4.976449 3.622414 5.344451 2.697811 2.377194 3.502026 3.846987 1.798591 0.000000 4.046014 2.751615 5.530589 6.301000 2.190805 3.521696 2.807506 2.674330 1.105334 4.184753 5.629689 5.236192 7.666077 3.774522 4.349331 2.493648 3.397210 2.740396 3.754139 0.000000 4.676356 3.709353 5.680967 6.729560 2.196841 2.734642 3.460380 2.881491 1.105647 3.238071 4.443386 5.607356 7.965051 2.593245 3.779357 3.688026 3.821215 2.568802 3.766695 1.791400 0.000000 4.139487 4.062131 4.821983 6.228475 2.218882 2.966344 2.669064 3.512622 1.105706 2.941670 4.416251 4.948430 7.412653 3.438998 3.928336 2.776931 2.642039 3.727706 4.369273 1.791786 1.785384 0.000000 3.678668 5.333008 2.770310 4.812774 2.898923 2.181176 2.905373 4.324431 3.451769 1.106357 2.170162 3.526360 5.530994 3.090681 2.516228 3.828586 2.195241 4.881989 4.473224 4.423409 3.876523 3.071651 0.000000 4.711527 5.386275 4.444917 6.231546 2.890004 2.188253 3.604849 4.260070 2.762553 1.107410 2.178238 4.962062 7.102721 2.538800 3.091805 4.333534 3.218590 4.420027 4.662723 3.848134 2.720392 2.389858 1.784101 0.000000 5.783303 6.563216 5.176249 6.645715 4.289477 2.818153 5.215309 5.144438 4.725961 2.201815 1.106985 5.688901 7.210967 2.567729 3.119403 6.179183 4.981573 5.156990 5.057248 5.806701 4.376701 4.761078 3.101434 2.552511 0.000000 4.977714 6.525175 3.828047 5.343989 4.296210 2.822707 4.751405 5.208040 5.152831 2.195192 1.106089 4.491442 5.676114 3.133613 2.570262 5.826222 4.375717 5.570846 4.900569 6.196205 5.173092 5.122951 2.519485 3.102309 1.788528 0.000000 5.944368 7.311897 4.736675 6.667463 4.829762 3.524940 5.307541 6.032082 5.184885 2.202619 1.105436 5.595683 7.061032 3.783626 3.783600 6.257856 4.713814 6.270171 6.020462 6.281361 5.099611 4.849692 2.523375 2.519665 1.788181 1.785909 0.000000 2.346395 0.991719 4.697052 4.103948 2.808800 4.054519 2.617032 2.002836 3.671519 5.312083 6.543738 3.704807 5.562077 4.505379 4.032821 2.394852 3.701104 2.863140 2.308420 3.348833 4.393404 4.429212 5.310693 5.682158 6.849656 6.549124 7.443536 0.000000 2.347676 4.446409 3.224991 1.019982 4.647186 4.951683 3.839568 4.453203 6.069614 5.855489 6.586558 2.055929 2.168161 5.700838 4.166530 4.271631 4.288950 5.489944 3.837662 6.255863 6.828605 6.471163 5.471035 6.724399 7.182574 6.033519 7.389875 3.600916 0.000000 4.301360 6.690009 3.674360 2.132164 6.244778 5.915540 5.608045 6.279122 7.747169 6.476200 6.649351 3.221438 1.105616 6.608976 4.883094 6.330874 5.688334 7.212175 5.452284 8.208239 8.364277 8.017723 6.055712 7.531468 7.287436 5.763789 7.312742 5.979989 2.576894 0.000000 4.286249 6.911337 3.656137 2.132725 6.613547 6.600043 5.590803 6.791309 7.991336 7.041202 7.476915 3.208726 1.105803 7.469173 5.723462 6.091931 5.573219 7.839091 6.173432 8.318906 8.789825 8.126898 6.391743 8.003065 8.266148 6.721577 8.031093 6.054630 2.574324 1.799495 0.000000 3.918497 6.761060 2.441987 2.085977 5.826757 5.480058 4.959146 6.294791 7.186712 5.662728 5.906346 2.537035 1.101401 6.368098 4.599258 5.707990 4.712756 7.285177 5.697077 7.726144 7.891895 7.216266 4.998368 6.672079 6.750668 5.105677 6.373532 6.061529 3.016340 1.793549 1.792768 0.000000 C9H19NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,13,10,6,8,7,12,5,4,2,3,1/CRV:8.3,12.1/rA:32OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8323343 0.5454363 0.3778442 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= 6786 NPrTT= 33741 LenC2= 6365 LenP2D= 21178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.63D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -633.626560243715 -633.560583322657 0.065976921058 -633.844991016421 -0.284407693764 -633.762396439807 0.082594576614 -633.946071595360 -0.183675155553 -633.982059126176 -0.035987530816 -633.982855092191 -0.000795966015 -633.982984867388 -0.000129775197 -633.982988838893 -0.000003971506 -633.982921266263 0.000067572631 -633.982921342950 -0.000000076687 -633.982921697391 -0.000000354441 -633.982921786208 -0.000000088818 -633.982921816852 -0.000000030644 -633.982921817739 -0.000000000887 -633.982921817791 -0.000000000053 -633.982921817789 0.000000000002 -633.982921818 17 6.308638729595e+02 -3.251224229115e+03 1.101237107005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192947. 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= 14196 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= 6.09D-15 1.01D-09 XBig12= 1.18D+02 4.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.09D-15 1.01D-09 XBig12= 6.61D+01 2.98D+00. 96 vectors produced by pass 2 Test12= 6.09D-15 1.01D-09 XBig12= 1.42D-01 4.61D-02. 96 vectors produced by pass 3 Test12= 6.09D-15 1.01D-09 XBig12= 4.80D-05 7.35D-04. 43 vectors produced by pass 4 Test12= 6.09D-15 1.01D-09 XBig12= 2.91D-09 4.07D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.01D-09 XBig12= 1.08D-13 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.864 1.140 117.890 -7.846 1.542 94.811 192.850 -0.433 192.616 -13.824 13.556 158.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.400S 2017-11-17T16:11:24.000+01:00 -18.80113 -18.74952 -18.74776 -14.03793 -10.04791 -9.94643 -9.93738 -9.93333 -9.91325 -9.88741 -9.88136 -9.88113 -9.87381 -1.00492 -0.92752 -0.91489 -0.85728 -0.74605 -0.68691 -0.66692 -0.61885 -0.61136 -0.59645 -0.54500 -0.52446 -0.50415 -0.47970 -0.44226 -0.43286 -0.42933 -0.41041 -0.40818 -0.39374 -0.39237 -0.37277 -0.36472 -0.35885 -0.35368 -0.34612 -0.32645 -0.31985 -0.31613 -0.30459 -0.30153 -0.29256 -0.27828 -0.27260 -0.25691 -0.24488 -0.23323 -0.22457 -0.20975 -0.00723 0.02858 0.06307 0.06808 0.08922 0.09374 0.09893 0.11014 0.11377 0.11877 0.12921 0.13616 0.13850 0.14369 0.14492 0.14892 0.15975 0.16611 0.17057 0.17703 0.18481 0.19111 0.19629 0.19837 0.20733 0.21129 0.21965 0.22450 0.23241 0.23518 0.23979 0.25668 0.26899 0.27328 0.28917 0.29197 0.31110 0.31997 0.33310 0.33941 0.34338 0.36182 0.36466 0.37666 0.38425 0.40068 0.41563 0.42841 0.43398 0.43984 0.44268 0.45734 0.48003 0.49798 0.51808 0.53871 0.54140 0.57300 0.58318 0.61444 0.62850 0.65205 0.66686 0.68506 0.75455 0.76130 0.78538 0.81979 0.83161 0.84210 0.88424 0.89356 0.90641 0.92352 0.94875 0.95864 0.97284 0.99708 1.01711 1.04405 1.05095 1.05239 1.06340 1.07569 1.08643 1.09320 1.10651 1.12238 1.13848 1.16174 1.17941 1.18862 1.22205 1.24500 1.26204 1.29951 1.30594 1.32658 1.40825 1.45908 1.67544 1.70374 1.79856 22.35451 22.45991 22.53502 22.56887 22.60386 22.62422 22.65831 22.68340 22.70026 31.45922 41.50518 41.52941 41.54184 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.337571 -0.443764 -0.293538 -0.376134 0.398254 -0.411245 -0.453545 -0.412653 -0.785056 -0.384753 -0.699542 0.324185 -0.606642 0.190222 0.200243 0.249491 0.256624 0.219425 0.201851 0.244051 0.216995 0.218343 0.231534 0.207027 0.202456 0.217405 0.216306 0.354215 0.323957 0.229388 0.230294 0.272177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.337571 -0.089549 -0.293538 -0.052177 0.398254 -0.020779 0.052570 0.008622 -0.105667 0.053808 -0.063376 0.324185 0.125218 0.00000 9.04362888e-01 -2.03024810e-02 -4.50334642e-01 1.33863562e+02 1.14007243e+00 1.17890000e+02 -7.84642882e+00 1.54168398e+00 9.48113427e+01 -12.6679 -5.9345 -0.0008 -0.0007 -0.0004 8.4839 32.0591 33.7010 58.5245 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 31.3928 33.6266 58.5025 59.1975 87.2109 99.6478 119.9928 148.7420 158.5357 192.1418 227.9934 241.5835 254.5835 269.4526 293.9617 308.6656 333.1731 368.0899 375.7587 430.7827 521.3499 551.7647 572.7647 594.9397 637.9488 691.6344 735.0194 769.4625 845.4289 855.8492 864.6488 899.8141 930.6522 933.2804 964.2529 986.0755 995.9462 1043.5634 1055.7819 1095.7758 1099.1933 1126.6267 1144.9048 1146.5907 1175.1732 1203.4173 1214.3944 1221.8046 1268.0040 1274.2797 1299.1898 1310.5986 1347.1829 1352.5125 1362.4835 1371.2722 1385.8176 1392.0015 1429.5482 1452.1632 1457.5614 1462.9317 1466.1264 1471.0311 1477.7544 1478.8407 1484.1516 1484.3897 1487.1840 1517.5443 1678.9689 2948.0507 2970.5548 2972.3799 2976.4489 2980.3279 2983.8852 3000.3235 3034.0803 3039.0693 3057.9364 3065.7099 3069.4505 3072.5798 3074.0331 3077.3956 3103.6766 3114.1649 3550.9059 3577.6903 2.4591 4.2270 4.1041 2.4923 3.1986 1.1444 3.0104 3.3234 3.2942 3.2495 3.3666 1.1297 1.0770 3.5976 3.2578 2.3906 3.4114 2.8347 3.1455 2.3068 1.2317 2.4505 1.1328 3.1273 5.2875 12.1034 1.1442 3.3401 3.2098 1.3688 2.4520 1.7807 2.3075 2.1431 2.3370 3.4334 1.5489 1.8961 1.9595 4.8266 2.1250 1.2827 1.6815 1.4556 2.0399 2.2704 2.6141 1.5966 1.2532 1.3666 1.4251 1.2375 1.2300 1.4961 1.3097 1.2068 1.2100 1.2054 1.1627 1.0754 1.2159 1.0877 1.1447 1.0686 1.0529 1.0437 1.0717 1.0454 1.0548 1.4215 8.4210 1.0597 1.0370 1.0584 1.0400 1.0354 1.0603 1.0963 1.0577 1.1011 1.1027 1.1003 1.1004 1.0990 1.1004 1.1002 1.1077 1.0982 1.0657 1.0772 0.0014 0.0028 0.0083 0.0051 0.0143 0.0067 0.0255 0.0433 0.0488 0.0707 0.1031 0.0388 0.0411 0.1539 0.1659 0.1342 0.2231 0.2263 0.2617 0.2522 0.1973 0.4395 0.2190 0.6522 1.2679 3.4112 0.3642 1.1652 1.3517 0.5907 1.0801 0.8495 1.1775 1.0998 1.2803 1.9669 0.9052 1.2166 1.2869 3.4145 1.5127 0.9593 1.2986 1.1275 1.6598 1.9373 2.2714 1.4043 1.1872 1.3074 1.4172 1.2524 1.3152 1.6125 1.4325 1.3370 1.3691 1.3762 1.4000 1.3361 1.5219 1.3715 1.4497 1.3624 1.3547 1.3449 1.3909 1.3571 1.3746 1.9288 13.9861 5.4262 5.3916 5.5095 5.4284 5.4187 5.5624 5.8143 5.7367 5.9917 6.0753 6.0927 6.1086 6.1128 6.1263 6.1388 6.2866 6.2749 7.9171 8.1237 0.0340 3.2922 6.6159 1.7171 2.1141 0.5367 1.7011 0.4990 5.2768 1.8412 1.6271 0.0133 0.2599 8.5953 7.6853 3.0575 1.6485 31.6965 4.3145 6.0726 94.0797 15.3769 144.4729 14.8302 10.4470 23.6321 12.8465 5.4914 17.9278 1.1972 1.1032 20.8109 21.8433 36.8412 63.1152 77.9278 15.7394 16.5746 5.1919 233.5982 23.9201 0.0821 15.2158 20.2451 4.4556 217.1570 1.8413 5.5903 1.0091 9.9740 4.8578 3.2476 20.4238 1.3151 2.6394 16.8224 8.4153 18.7465 32.3811 3.9319 76.2435 3.5009 54.3542 6.6192 10.4937 14.5721 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