Gaussian 09 GINC-KIMIK2064 CBGUSER 000266979 EM64L-G09RevD.01 3-Mar-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9984.inp" -scrdir="/scratch/" chk=000266979.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 000266979 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 16 16 16 17 17 17 12 16 12 5 9 12 15 6 15 18 7 10 8 11 9 20 19 13 21 14 22 14 23 24 17 25 26 27 28 29 1.3756 1.4723 1.2104 1.4922 1.4267 1.4137 1.1533 1.5165 1.4802 1.136 1.4095 1.4018 1.4593 1.4072 1.3471 1.0891 1.0989 1.3951 1.0898 1.3937 1.089 1.4015 1.0888 1.09 1.5109 1.1062 1.1046 1.0971 1.1011 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 9 3 3 3 6 6 15 5 5 7 6 6 8 7 7 9 3 3 8 6 6 13 7 7 14 1 1 2 10 10 14 11 11 13 1 1 1 17 17 25 16 16 16 27 27 28 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 9 12 12 6 15 18 15 18 18 7 10 10 8 11 11 9 20 20 8 19 19 13 21 21 14 22 22 2 3 3 14 23 23 13 24 24 17 25 26 25 26 26 27 28 29 28 29 29 116.306 120.467 120.4941 118.9807 112.7277 108.7472 107.7949 109.1072 110.102 108.2537 120.7162 119.0286 120.242 119.3483 119.3017 121.3275 121.3905 117.7345 120.862 121.223 114.6301 124.1309 119.9349 120.252 119.8114 120.1258 119.7344 120.1398 125.1505 109.4181 125.4162 120.0592 119.9905 119.9499 120.3339 119.9175 119.7486 109.6717 99.8208 108.4367 113.6278 113.141 111.2146 111.5386 111.5313 111.7431 107.2836 107.539 106.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 4 4 15 15 5 5 16 16 -1 -2 179.7003 estimate D2E/DX2|estimate D2E/DX2 179.5474 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 16 16 12 12 12 9 9 9 12 12 12 5 5 12 12 5 5 9 9 3 3 15 15 18 18 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 7 7 20 20 6 6 21 21 7 7 22 22 10 10 23 23 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 3 17 25 26 6 15 18 6 15 18 8 19 8 19 1 2 1 2 7 10 7 10 7 10 8 11 8 11 13 21 13 21 9 20 9 20 14 22 14 22 3 19 3 19 14 23 14 23 13 24 13 24 11 24 11 24 27 28 29 27 28 29 27 28 29 6.1616 -175.1932 76.0505 -164.3557 -47.9439 23.6179 -97.5096 145.3397 -159.1846 79.6878 -37.4628 -14.3247 167.0716 168.4359 -10.1678 4.6406 -176.7187 -178.1207 0.52 -18.2513 163.0645 102.671 -76.0133 -138.6581 42.6576 3.5961 -178.1081 -177.7356 0.5602 178.2963 -1.2268 -0.3944 -179.9175 7.7759 -173.5223 -170.4843 8.2175 -0.2833 179.7959 177.9777 -1.9431 -2.4395 176.027 178.899 -2.6344 -0.0516 -179.8278 179.4736 -0.3026 -0.1592 179.8741 179.7612 -0.2055 0.3296 -179.7037 -179.8941 0.0726 169.3647 -70.6957 48.9534 58.6261 178.5657 -61.7852 -69.4349 50.5047 170.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7261 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00574 0.00675 0.00977 0.01400 0.01445 0.01510 0.01725 0.01917 0.01972 0.02008 0.02067 0.02082 0.02100 0.02114 0.02119 0.02136 0.02269 0.05118 0.05376 0.05560 0.05676 0.05796 0.05882 0.06493 0.06960 0.08532 0.10151 0.11693 0.13768 0.15034 0.15905 0.15962 0.15992 0.15998 0.15999 0.16000 0.16002 0.16098 0.16559 0.21835 0.21962 0.22045 0.22329 0.22729 0.23823 0.23977 0.24637 0.25053 0.27774 0.29691 0.30079 0.31197 0.31785 0.33008 0.33179 0.33576 0.33748 0.33785 0.33988 0.34277 0.34813 0.34835 0.34911 0.34928 0.34949 0.35305 0.35931 0.37454 0.38569 0.41090 0.41489 0.44165 0.44648 0.44815 0.45877 0.46217 0.53302 0.57431 0.84530 1.26078 RFO step: Lambda=-7.44138304D-08. 1 2 0.00079611 0.00000039 0.00000117 0.00000116 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 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 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 2.63621 2.82984 2.37115 2.81444 2.67488 2.65431 2.25380 2.89827 2.83029 2.08456 2.69429 2.66179 2.76625 2.68456 2.58169 2.06566 2.06291 2.67280 2.07252 2.66471 2.07156 2.67444 2.06896 2.07000 2.89053 2.08157 2.08610 2.08978 2.08376 2.08518 2.01693 2.08232 2.11461 2.07712 1.95082 1.91909 1.87959 1.92685 1.92419 1.86058 2.07910 2.09739 2.10487 2.07576 2.07091 2.13515 2.10798 2.09236 2.08023 2.11962 1.99558 2.16756 2.09794 2.09334 2.09173 2.10626 2.07991 2.09697 2.18635 1.92636 2.17048 2.08905 2.09479 2.09933 2.09712 2.09295 2.09311 1.93158 1.80138 1.89039 1.96011 1.94864 1.92529 1.91174 1.93432 1.93671 1.88733 1.89017 1.90236 3.14642 3.12754 0.04942 -3.09488 1.46378 -2.71892 -0.67769 0.58341 -1.56302 2.69942 -2.70442 1.43233 -0.58841 -0.31808 2.85380 2.96659 -0.14472 0.07426 -3.07001 3.07004 -0.07422 -0.49261 2.71332 1.64941 -1.42785 -2.58258 0.62335 0.13953 -3.05670 -3.06667 0.02028 3.05889 -0.06252 -0.01741 -3.13882 0.17199 -3.04793 -2.91285 0.15041 -0.00681 -3.13777 3.07818 -0.05278 -0.08671 3.02152 3.13267 -0.04229 0.00080 -3.13335 3.12224 -0.01192 -0.00952 3.13690 3.12133 -0.01543 0.01261 -3.13381 -3.13644 0.00032 3.04628 -1.15591 0.96026 1.04334 3.12433 -1.04268 -1.12972 0.95128 3.06746 0.00011 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00011 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 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0.00007 -0.00001 -0.00004 0.00000 -0.00001 0.00006 0.00010 0.00002 -0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00008 0.00007 0.00005 -0.00009 -0.00001 -0.00001 0.00004 0.00012 -0.00008 -0.00006 0.00003 -0.00004 0.00001 0.00005 0.00001 -0.00006 -0.00005 -0.00002 0.00007 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00007 0.00004 -0.00004 0.00001 -0.00012 -0.00005 0.00004 -0.00004 0.00004 0.00000 0.00002 0.00018 0.00028 0.00068 0.00035 -0.00064 -0.00062 -0.00071 -0.00020 -0.00034 -0.00028 -0.00002 -0.00016 -0.00010 0.00005 -0.00006 -0.00014 -0.00026 0.00001 -0.00031 0.00021 -0.00011 0.00027 0.00029 0.00033 0.00035 0.00028 0.00030 -0.00018 -0.00012 -0.00019 -0.00014 0.00009 0.00013 0.00010 0.00015 0.00002 0.00008 -0.00004 0.00002 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-0.00018 0.00021 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00017 0.00001 -0.00002 -0.00004 0.00004 -0.00017 -0.00015 0.00009 -0.00006 0.00006 -0.00003 0.00009 0.00014 0.00023 0.00065 0.00048 -0.00112 -0.00108 -0.00127 0.00056 0.00040 0.00044 0.00053 0.00038 0.00041 -0.00032 -0.00050 -0.00032 -0.00050 0.00003 -0.00014 0.00001 -0.00017 -0.00037 -0.00046 -0.00029 -0.00038 -0.00033 -0.00041 -0.00005 -0.00010 0.00004 -0.00001 0.00009 0.00007 0.00000 -0.00001 0.00032 0.00033 0.00037 0.00038 0.00001 0.00004 -0.00004 -0.00001 -0.00013 0.00007 -0.00014 0.00006 0.00000 0.00005 0.00002 0.00006 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00005 -0.00005 -0.00009 -0.00054 -0.00051 -0.00037 -0.00065 -0.00061 -0.00047 -0.00042 -0.00039 -0.00025 2.63645 2.82977 2.37112 2.81442 2.67488 2.65438 2.25392 2.89829 2.83034 2.08457 2.69426 2.66177 2.76626 2.68457 2.58172 2.06564 2.06291 2.67280 2.07251 2.66471 2.07156 2.67443 2.06896 2.07000 2.89060 2.08159 2.08612 2.08979 2.08372 2.08518 2.01679 2.08224 2.11478 2.07703 1.95075 1.91911 1.87964 1.92700 1.92410 1.86051 2.07902 2.09748 2.10487 2.07579 2.07091 2.13513 2.10792 2.09235 2.08030 2.11959 1.99564 2.16753 2.09795 2.09333 2.09173 2.10627 2.07990 2.09697 2.18617 1.92656 2.17045 2.08905 2.09480 2.09931 2.09711 2.09299 2.09308 1.93175 1.80140 1.89037 1.96007 1.94868 1.92513 1.91159 1.93441 1.93665 1.88739 1.89015 1.90245 3.14655 3.12777 0.05007 -3.09441 1.46265 -2.71999 -0.67896 0.58397 -1.56262 2.69986 -2.70388 1.43271 -0.58799 -0.31840 2.85330 2.96627 -0.14522 0.07429 -3.07015 3.07005 -0.07439 -0.49297 2.71286 1.64913 -1.42822 -2.58290 0.62293 0.13948 -3.05680 -3.06663 0.02027 3.05898 -0.06245 -0.01741 -3.13884 0.17231 -3.04760 -2.91248 0.15079 -0.00681 -3.13774 3.07814 -0.05279 -0.08684 3.02159 3.13254 -0.04222 0.00081 -3.13330 3.12225 -0.01186 -0.00953 3.13694 3.12130 -0.01542 0.01261 -3.13386 -3.13649 0.00023 3.04573 -1.15642 0.95989 1.04269 3.12373 -1.04315 -1.13014 0.95090 3.06721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.003714 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.264075e-08 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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 16 16 16 17 17 17 12 16 12 5 9 12 15 6 15 18 7 10 8 11 9 20 19 13 21 14 22 14 23 24 17 25 26 27 28 29 1.395 1.4975 1.2548 1.4893 1.4155 1.4046 1.1927 1.5337 1.4977 1.1031 1.4258 1.4086 1.4638 1.4206 1.3662 1.0931 1.0916 1.4144 1.0967 1.4101 1.0962 1.4153 1.0948 1.0954 1.5296 1.1015 1.1039 1.1059 1.1027 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 9 3 3 3 6 6 15 5 5 7 6 6 8 7 7 9 3 3 8 6 6 13 7 7 14 1 1 2 10 10 14 11 11 13 1 1 1 17 17 25 16 16 16 27 27 28 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 9 12 12 6 15 18 15 18 18 7 10 10 8 11 11 9 20 20 8 19 19 13 21 21 14 22 22 2 3 3 14 23 23 13 24 24 17 25 26 25 26 26 27 28 29 28 29 29 115.5618 119.3084 121.1582 119.0103 111.7738 109.9559 107.6927 110.4003 110.2482 106.6032 119.1239 120.1717 120.6003 118.9324 118.6546 122.3353 120.7783 119.8833 119.1884 121.4451 114.3383 124.1919 120.2033 119.9396 119.847 120.68 119.1698 120.1473 125.2684 110.3721 124.3593 119.6935 120.0225 120.2826 120.1561 119.9172 119.9261 110.6715 103.2116 108.3115 112.3058 111.6489 110.3113 109.5346 110.8282 110.9656 108.1361 108.299 108.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 4 15 5 16 -1 180.2763 -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 16 16 12 12 12 9 9 9 12 12 12 5 5 12 12 5 5 9 9 3 3 15 15 18 18 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 7 7 20 20 6 6 21 21 7 7 22 22 10 10 23 23 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 13 13 13 13 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 3 17 25 26 6 15 18 6 15 18 8 19 8 19 1 2 1 2 7 10 7 10 7 10 8 11 8 11 13 21 13 21 9 20 9 20 14 22 14 22 3 19 3 19 14 23 14 23 13 24 13 24 11 24 11 24 27 28 29 27 28 29 27 28 2.8313 -177.3237 83.8682 -155.7825 -38.829 33.4271 -89.5546 154.6655 -154.9516 82.0667 -33.7132 -18.2246 163.511 169.9729 -8.2916 4.2548 -175.8985 175.9006 -4.2527 -28.2244 155.4616 94.5044 -81.8096 -147.9708 35.7151 7.9946 -175.136 -175.7075 1.1619 175.2615 -3.5823 -0.9976 -179.8413 9.8544 -174.6335 -166.8941 8.618 -0.3905 -179.7812 176.3667 -3.024 -4.968 173.1202 179.489 -2.4228 0.0461 -179.5275 178.8909 -0.6827 -0.5457 179.7309 178.839 -0.8843 0.7226 -179.554 -179.7049 0.0185 174.5387 -66.2288 55.019 59.7787 179.0112 -59.741 -64.728 54.5045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296591 0.000000 2.276811 2.333884 0.000000 3.815772 4.966966 3.420532 0.000000 2.630356 3.661856 1.492152 2.633433 0.000000 4.074486 4.819230 2.504963 3.444535 1.516509 0.000000 4.898709 5.014966 2.847383 4.315874 2.543639 1.409495 0.000000 4.685825 4.151817 2.417179 4.593276 2.900639 2.476387 1.459309 0.000000 3.611461 2.818626 1.426709 4.236652 2.533943 2.857430 2.447896 1.347112 0.000000 4.927377 6.047487 3.783453 3.946884 2.515508 1.401758 2.437583 3.765093 4.255386 0.000000 6.254391 6.369453 4.247353 5.386763 3.828369 2.430661 1.407153 2.498995 3.723001 2.804240 0.000000 1.375555 1.210394 1.413741 3.993808 2.523119 3.800077 4.242979 3.680234 2.447180 4.949448 5.631388 0.000000 6.266737 7.197440 4.912959 5.091461 3.801980 2.421335 2.807845 4.266517 5.084769 1.395074 2.424862 6.169277 0.000000 6.831245 7.333145 5.096842 5.709852 4.312637 2.796600 2.427197 3.771107 4.869290 2.422668 1.393750 6.453108 1.401546 0.000000 3.086065 4.246040 2.416017 1.153282 1.480178 2.441367 3.401727 3.715463 3.342198 3.133485 4.581375 3.169858 4.380022 4.973743 0.000000 1.472285 2.747550 3.642380 4.863711 4.090135 5.542239 6.354212 6.036835 4.857348 6.334318 7.714401 2.419665 7.687551 8.292375 4.352360 0.000000 2.438838 3.175887 4.248677 4.756738 4.742497 6.253865 7.007184 6.567866 5.338231 7.110711 8.402862 3.067467 8.478680 9.048163 4.569954 1.510859 0.000000 2.257817 3.856545 2.133767 3.174393 1.135960 2.185030 3.383463 3.838706 3.381960 2.722198 4.553472 2.664391 4.079632 4.825852 2.129475 3.621814 4.524213 0.000000 3.931692 2.454751 2.133079 4.930897 3.483222 3.954291 3.472668 2.164174 1.098944 5.351741 4.651196 2.588165 6.168863 5.875960 4.152619 4.942760 5.285225 4.241755 0.000000 5.674156 4.834735 3.411973 5.479670 3.983185 3.442675 2.189784 1.089145 2.122784 4.622620 2.712655 4.563691 4.882041 4.100419 4.698324 6.968153 7.435179 4.925853 2.522898 0.000000 4.777803 6.273099 4.142773 3.821862 2.714197 2.166104 3.426536 4.640567 4.904396 1.089843 3.894057 5.099948 2.155394 3.409342 3.120873 6.076434 6.863196 2.552618 5.972638 5.575715 0.000000 7.009651 6.810455 4.872350 6.204272 4.705327 3.418137 2.164704 2.722929 4.057647 3.893203 1.088965 6.226646 3.412094 2.156975 5.438784 8.443958 9.091663 5.491411 4.813438 2.483414 4.983017 0.000000 7.034049 8.149336 5.883589 5.747003 4.670810 3.408704 3.896630 5.355252 6.148961 2.156432 3.409404 7.078900 1.088791 2.161822 5.138843 8.405497 9.220852 4.788442 7.237974 5.954120 2.481130 4.308520 0.000000 7.913771 8.363733 6.157071 6.700161 5.402470 3.886544 3.414980 4.651487 5.833776 3.407991 2.155433 7.516752 2.160635 1.089959 6.022986 9.372213 10.137718 5.893894 6.794428 4.797761 4.305638 2.484156 2.485951 0.000000 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4.480519 5.981779 6.827968 6.525201 5.402863 6.743485 8.195825 3.357320 8.116125 8.756379 3.992109 2.173055 1.099444 4.327732 5.495010 7.426471 6.430879 8.936609 8.811162 9.840600 2.582267 3.106704 1.771829 1.768328 0.000000 1.0370439 0.2881970 0.2557501 -10.00339 -9.96639 -9.95294 -9.94602 -9.93435 -9.92970 -9.91898 -9.91555 -9.91497 -9.91485 -9.91085 -9.89367 -1.04445 -0.96200 -0.90346 -0.85599 -0.80613 -0.74528 -0.73759 -0.70990 -0.68632 -0.65418 -0.61449 -0.57975 -0.57090 -0.54193 -0.52275 -0.49692 -0.48923 -0.47674 -0.44185 -0.44014 -0.42766 -0.42306 -0.41702 -0.40007 -0.39519 -0.38631 -0.38039 -0.36360 -0.35349 -0.35091 -0.33410 -0.33170 -0.32061 -0.31389 -0.30916 -0.30529 -0.30365 -0.29968 -0.26791 -0.25812 -0.25093 -0.23990 -0.19275 -0.07633 -0.05415 -0.02619 -0.00860 0.00122 0.01998 0.04303 0.07337 0.08743 0.09176 0.09575 0.10194 0.11029 0.11769 0.11989 0.12930 0.13576 0.14128 0.15172 0.15822 0.15883 0.16719 0.17531 0.18086 0.19504 0.19746 0.20679 0.21764 0.22809 0.23153 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0.04683 0.18334 0.21648 1.17439 0.81413 0.75963 0.47261 0.95957 0.83094 0.79825 0.05143 0.12662 0.17881 1.17434 0.81402 0.75242 0.53977 0.93063 0.89203 0.81280 0.06325 0.18958 0.21434 1.17435 0.81399 0.75314 0.54140 0.91948 0.89651 0.81495 0.08110 0.19571 0.21922 1.17438 0.81430 0.79686 0.11096 0.87016 0.83810 0.80906 0.07061 0.07146 0.12492 1.17437 0.81413 0.75503 0.51519 0.92515 0.88711 0.81201 0.03571 0.12258 0.20466 1.17439 0.81411 0.75567 0.52678 0.94691 0.87401 0.80032 0.15028 0.03907 0.15363 1.17460 0.81366 0.78395 0.29851 0.79989 0.87912 0.86617 0.22133 0.16555 0.15835 1.17444 0.81416 0.75427 0.59372 0.67019 0.98139 0.92786 0.04358 0.16572 0.12081 1.17418 0.81439 0.72727 0.67337 0.91594 0.93667 0.88617 0.19530 0.21850 0.14461 0.49096 0.21397 0.50540 0.21901 0.51442 0.24806 0.51848 0.23349 0.51836 0.23994 0.51826 0.24551 0.51830 0.24632 0.51441 0.26734 0.51120 0.25596 0.50985 0.26505 0.50823 0.23421 0.50830 0.25007 -0.9522 0.6426 -2.8808 3.1014 -80.9500 -104.6675 -99.9050 -6.2381 -4.3926 12.0870 14.2242 -9.4933 -4.7309 -6.2381 -4.3926 12.0870 -18.3448 51.3564 21.6056 -30.8104 -16.7606 -14.4124 3.4841 18.1664 -5.0439 -9.0415 -3804.0203 -1073.7690 -497.7089 -86.8645 -38.0046 32.4801 24.5417 -16.3229 -33.7490 -903.8593 -790.2509 -254.0835 32.3505 -8.9413 28.3772 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354127 0.000000 2.298526 2.353019 0.000000 3.965818 5.107909 3.498066 0.000000 2.662752 3.693844 1.489337 2.690323 0.000000 4.096186 4.828740 2.502993 3.527976 1.533700 0.000000 4.940568 5.024443 2.856111 4.293154 2.552162 1.425756 0.000000 4.723199 4.159389 2.426452 4.500205 2.886760 2.488967 1.463837 0.000000 3.620968 2.807767 1.415483 4.189912 2.507114 2.861203 2.460887 1.366172 0.000000 4.935314 6.044178 3.777158 4.124196 2.551034 1.408557 2.461992 3.786412 4.261195 0.000000 6.303774 6.381247 4.264975 5.370291 3.849621 2.448148 1.420610 2.526961 3.755722 2.824316 0.000000 1.395022 1.254759 1.404602 4.109465 2.521065 3.785685 4.243368 3.685057 2.430003 4.922645 5.638226 0.000000 6.298759 7.206319 4.927607 5.240483 3.852287 2.447239 2.845950 4.307732 5.115299 1.414383 2.448756 6.162559 0.000000 6.880373 7.347417 5.119413 5.771454 4.355243 2.824071 2.459834 3.812973 4.908718 2.446744 1.410106 6.459239 1.415254 0.000000 3.177215 4.327847 2.446204 1.192660 1.497726 2.489342 3.370058 3.626443 3.276090 3.256453 4.565587 3.224506 4.486436 5.019718 0.000000 1.497488 2.785479 3.676150 5.089516 4.154499 5.588411 6.410888 6.080927 4.869545 6.369785 7.777686 2.447717 7.741933 8.358948 4.500972 0.000000 2.489846 3.336316 4.371402 5.006394 4.851594 6.374413 7.136963 6.683408 5.433662 7.225479 8.543791 3.195851 8.615454 9.196172 4.749949 1.529603 0.000000 2.256567 3.878875 2.105599 3.182849 1.103103 2.177180 3.408346 3.850600 3.363098 2.718397 4.593907 2.637605 4.112953 4.874479 2.098617 3.661094 4.557406 0.000000 3.923317 2.420085 2.113980 4.867812 3.447335 3.949944 3.478191 2.175849 1.091644 5.347343 4.679284 2.562255 6.190202 5.908942 4.075957 4.928102 5.360842 4.210282 0.000000 5.697373 4.808249 3.410446 5.348538 3.970975 3.477137 2.220847 1.093099 2.125527 4.675401 2.784418 4.550899 4.963723 4.187481 4.591940 6.989590 7.524914 4.943313 2.513556 0.000000 4.765899 6.264839 4.130409 4.080767 2.753380 2.174587 3.454463 4.661572 4.903613 1.096728 3.920994 5.062443 2.178831 3.440528 3.300593 6.097617 6.960532 2.525623 5.959451 5.625014 0.000000 7.067471 6.824014 4.896212 6.146501 4.725329 3.440777 2.176672 2.752719 4.098257 3.920479 1.096223 6.241974 3.442844 2.177791 5.397959 8.511505 9.236409 5.540386 4.852583 2.560838 5.017180 0.000000 7.060119 8.154686 5.898337 5.936568 4.727540 3.438237 3.940797 5.402345 6.181671 2.179164 3.441725 7.068382 1.094848 2.182737 5.273352 8.454485 9.352985 4.822687 7.260556 6.044595 2.508033 4.348813 0.000000 7.968703 8.378284 6.184261 6.756731 5.450190 3.919450 3.450132 4.698006 5.879328 3.439737 2.174641 7.526914 2.179369 1.095399 6.069326 9.443183 10.291124 5.952951 6.834501 4.893082 4.345853 2.507029 2.513827 0.000000 2.051779 3.779014 4.330878 5.458403 4.511298 5.877698 6.867914 6.742843 5.632701 6.438381 8.173574 3.274641 7.815791 8.588014 4.879802 1.101518 2.198185 3.777516 5.826687 7.715004 5.996295 8.992527 8.410261 9.658101 0.000000 2.121285 2.469986 3.923106 5.935242 4.685915 6.016306 6.678478 6.201191 4.935368 6.881098 8.027710 2.571250 8.193646 8.698536 5.245905 1.103916 2.191847 4.262036 4.822211 7.024346 6.713790 8.676140 8.949767 9.762214 1.810015 0.000000 3.442619 4.151868 5.421675 6.034154 5.914662 7.430748 8.210367 7.740400 6.464573 8.236351 9.614788 4.176739 9.634274 10.250503 5.826477 2.166528 1.105867 5.539869 6.319574 8.563119 7.912349 10.306652 10.338437 11.345108 2.534988 2.558610 0.000000 2.804478 2.858328 4.180463 5.000992 4.909730 6.398945 6.961646 6.305563 5.009328 7.414203 8.382026 3.013223 8.757734 9.180234 4.771418 2.180601 1.102676 4.852904 4.758082 7.036902 7.303539 8.968973 9.584063 10.265261 3.110541 2.512143 1.788290 0.000000 2.717874 4.006674 4.508081 4.343242 4.684581 6.212206 7.082662 6.775602 5.636686 6.955414 8.461904 3.586190 8.354746 9.019838 4.291442 2.182903 1.103431 4.388817 5.715442 7.661955 6.606820 9.213658 9.036004 10.110737 2.555243 3.108019 1.790742 1.795993 0.000000 1.0006212 0.2797001 0.2533758 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7246 LenP2D= 24203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.194488702166 -761.040693407059 0.153795295106 -761.409827594255 -0.369134187196 -761.440162155079 -0.030334560824 -761.514486317799 -0.074324162720 -761.521943049280 -0.007456731481 -761.522872493849 -0.000929444568 -761.522994629293 -0.000122135444 -761.523011572251 -0.000016942958 -761.523046031657 -0.000034459406 -761.523045766111 0.000000265546 -761.523046295586 -0.000000529475 -761.523046362238 -0.000000066653 -761.523046402911 -0.000000040672 -761.523046407507 -0.000000004596 -761.523046407630 -0.000000000124 -761.523046407652 -0.000000000022 -761.523046407646 0.000000000006 -761.523046408 18 7.584866108557e+02 -4.053613837983e+03 1.394202452475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.74639446e-01 2.52826433e-01 -1.13338091e+00 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 8 8 7 7 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 -0.010266495 -0.009740026 -0.003328647 0.035846145 0.051151881 0.018469739 -0.000698812 0.008826464 -0.000366770 0.016684488 -0.064141373 0.060607854 0.011566404 0.000493939 -0.011653086 -0.000894986 -0.001140259 -0.007170106 0.006450094 0.006461821 0.005180785 -0.016542286 0.000620547 0.003920808 0.022609899 -0.003258654 -0.003121815 0.007518385 -0.002192699 -0.001628705 -0.002217667 0.003555892 0.002843447 -0.043745894 -0.036078211 -0.010414505 -0.009032695 -0.006740431 -0.004749250 -0.011701554 0.000789640 -0.000643393 -0.012259385 0.055296195 -0.057655093 -0.002171887 -0.004737068 -0.010865770 0.006749312 -0.000842460 0.010888377 -0.005414289 0.004378091 0.017301765 -0.001824630 -0.004058497 -0.002522870 0.001617069 0.003778981 0.001504588 0.002419850 -0.003474350 -0.001834748 -0.001222159 0.004121663 0.002066995 -0.002414284 -0.002908846 -0.001989972 -0.003780034 0.000401906 -0.000216028 0.008094008 0.002555939 0.000906513 0.002326098 -0.001201696 -0.000243328 0.004849115 -0.000862237 -0.003052545 -0.000233086 0.002630093 -0.000619088 -0.002310725 -0.003686245 -0.001615151 0.064141373 0.016954324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.534535610980 -761.534548991304 -0.000013380323 -761.534548700714 0.000000290590 -761.534549117485 -0.000000416771 -761.534549128840 -0.000000011355 -761.534549141272 -0.000000012431 -761.534549141668 -0.000000000396 -761.534549141738 -0.000000000070 -761.534549141728 0.000000000010 -761.534549142 9 7.577899333435e+02 -4.029304549020e+03 1.382458624528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13236 0.85934 0.94517 0.90403 1.06564 1.14104 1.21870 0.28580 0.33670 0.42231 1.13252 0.85917 0.97316 0.86017 1.19329 1.08817 1.10036 0.36489 0.29877 0.40306 1.15915 0.83109 0.82018 0.71995 0.97057 0.98759 1.13554 0.11774 0.14865 0.34231 1.16047 0.82958 0.95624 0.75457 0.82779 0.92163 0.95151 0.21876 0.19091 0.18752 1.17429 0.81399 0.72759 0.70232 0.90619 0.79607 0.92172 0.01527 0.02360 0.17262 1.17433 0.81384 0.74766 0.43468 0.85783 0.89532 0.84644 -0.14414 -0.04901 0.08606 1.17435 0.81386 0.75473 0.44964 0.92407 0.87400 0.80931 -0.14030 -0.08269 0.08296 1.17429 0.81407 0.74194 0.56366 0.91082 0.88639 0.84660 0.05573 0.18284 0.21418 1.17439 0.81416 0.76193 0.46478 0.95745 0.83712 0.79207 0.05556 0.12970 0.17268 1.17437 0.81404 0.75190 0.55629 0.92170 0.88075 0.81557 0.07159 0.19381 0.21074 1.17438 0.81402 0.75240 0.55742 0.91053 0.88597 0.81595 0.07675 0.19927 0.21827 1.17446 0.81432 0.79759 0.13384 0.85634 0.82699 0.79779 0.06881 0.06552 0.13694 1.17441 0.81416 0.75494 0.52795 0.91477 0.87514 0.81514 0.03849 0.12550 0.20211 1.17442 0.81414 0.75591 0.53543 0.94099 0.86114 0.80098 0.14693 0.05265 0.14815 1.17468 0.81371 0.78832 0.32897 0.78212 0.85162 0.86397 0.22386 0.17282 0.14353 1.17446 0.81417 0.75279 0.60466 0.65785 0.98735 0.92169 0.04406 0.16093 0.12967 1.17422 0.81440 0.72766 0.67652 0.90217 0.93249 0.88650 0.17654 0.21869 0.15159 0.50334 0.19115 0.50787 0.21132 0.51214 0.25029 0.51536 0.24232 0.51506 0.24710 0.51517 0.25154 0.51547 0.25180 0.51574 0.26170 0.51038 0.25107 0.50652 0.27489 0.50771 0.24059 0.50760 0.25683 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 O O N N 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 -0.311088 -0.273583 -0.232776 0.001032 -0.253671 0.337002 0.340070 -0.390507 -0.159846 -0.390766 -0.404946 0.327405 -0.242600 -0.230744 -0.143600 -0.247632 -0.660781 0.305507 0.280813 0.237568 0.242320 0.237833 0.233294 0.232731 0.222560 0.238549 0.218592 0.251692 0.235574 0.00000 -3.46680967e-01 1.50200460e-01 -1.20552057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8812 0.3818 -3.0641 3.2111 -79.9208 -104.5728 -101.3187 -7.1641 -4.2466 13.3547 15.3499 -9.3020 -6.0479 -7.1641 -4.2466 13.3547 -9.6734 45.7235 13.1712 -28.6622 -17.5960 -19.2330 4.5448 20.6515 -6.4831 -8.6735 -3827.5380 -1049.0408 -568.2735 -89.6637 -42.7624 23.3497 41.0730 -17.5899 -6.9320 -921.3102 -805.7256 -267.6921 46.2775 -5.6730 31.0125 0 -761.5345491 7.842E-9 2.783E-5 11.4122992,-6.9158025,-4.4964968,-5.3262997,-3.1572336,9.9289073 C01 [X(C13H12N2O2)] -0.346681 0.1502005 -1.2055206 @ 0.000086470 -0.000064011 -0.000092182 0.000008352 -0.000005747 -0.000022109 -0.000029844 0.000009676 0.000003881 0.000010899 -0.000064455 0.000090195 -0.000020498 0.000027551 0.000019261 -0.000013875 -0.000001653 -0.000011062 0.000022785 -0.000006491 -0.000001766 -0.000023707 0.000016069 0.000006496 0.000021731 -0.000007770 -0.000026059 0.000001294 0.000003691 0.000003972 -0.000006183 -0.000004560 -0.000010522 -0.000049276 0.000066198 0.000075144 -0.000002424 0.000002702 -0.000000691 0.000000410 0.000000878 0.000001812 0.000005672 0.000053116 -0.000081206 -0.000032365 -0.000006779 0.000036430 0.000015579 0.000012153 0.000050828 -0.000009152 -0.000011923 0.000008211 -0.000001442 0.000002512 0.000002724 0.000000020 -0.000003613 -0.000007112 -0.000000302 0.000000121 0.000005096 0.000000662 0.000001384 -0.000005305 -0.000000418 -0.000003732 0.000004373 0.000001921 -0.000002977 -0.000004796 0.000015491 -0.000003387 -0.000007824 -0.000001378 -0.000002606 -0.000012266 -0.000003282 -0.000005833 -0.000010604 0.000004190 -0.000001842 -0.000010734 -0.000001330 0.000001327 -0.000004185 216.15129999999988 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266979 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16768.inp" -scrdir="/scratch/" chk=000266979-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266979 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000225 0.000046 0.126892 0.031828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.428160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.5214748168 194 456 194 60 60 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 29 29 29 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354127 0.000000 2.298526 2.353019 0.000000 3.965818 5.107908 3.498066 0.000000 2.662752 3.693844 1.489336 2.690323 0.000000 4.096186 4.828740 2.502992 3.527976 1.533700 0.000000 4.940567 5.024442 2.856111 4.293154 2.552161 1.425755 0.000000 4.723199 4.159388 2.426452 4.500205 2.886759 2.488966 1.463837 0.000000 3.620968 2.807767 1.415484 4.189913 2.507114 2.861202 2.460887 1.366173 0.000000 4.935314 6.044177 3.777158 4.124196 2.551034 1.408557 2.461992 3.786412 4.261195 0.000000 6.303774 6.381246 4.264975 5.370291 3.849621 2.448148 1.420611 2.526961 3.755722 2.824317 0.000000 1.395022 1.254759 1.404602 4.109465 2.521065 3.785685 4.243368 3.685057 2.430003 4.922645 5.638226 0.000000 6.298759 7.206318 4.927606 5.240483 3.852287 2.447239 2.845950 4.307732 5.115299 1.414383 2.448756 6.162559 0.000000 6.880373 7.347417 5.119414 5.771454 4.355243 2.824071 2.459835 3.812973 4.908719 2.446744 1.410107 6.459239 1.415253 0.000000 3.177215 4.327847 2.446204 1.192660 1.497726 2.489342 3.370058 3.626443 3.276090 3.256452 4.565587 3.224506 4.486436 5.019718 0.000000 1.497487 2.785478 3.676150 5.089516 4.154499 5.588411 6.410887 6.080926 4.869544 6.369784 7.777686 2.447716 7.741933 8.358948 4.500971 0.000000 2.489845 3.336316 4.371401 5.006394 4.851594 6.374413 7.136962 6.683408 5.433662 7.225479 8.543791 3.195850 8.615454 9.196172 4.749949 1.529603 0.000000 2.256567 3.878875 2.105599 3.182848 1.103103 2.177180 3.408345 3.850600 3.363098 2.718397 4.593907 2.637605 4.112953 4.874479 2.098616 3.661094 4.557405 0.000000 3.923318 2.420085 2.113981 4.867812 3.447335 3.949944 3.478191 2.175849 1.091644 5.347343 4.679285 2.562255 6.190202 5.908942 4.075957 4.928101 5.360842 4.210282 0.000000 5.697372 4.808248 3.410446 5.348538 3.970974 3.477136 2.220846 1.093099 2.125527 4.675401 2.784418 4.550899 4.963722 4.187481 4.591940 6.989589 7.524913 4.943313 2.513555 0.000000 4.765899 6.264838 4.130408 4.080767 2.753380 2.174587 3.454463 4.661572 4.903612 1.096729 3.920995 5.062443 2.178832 3.440528 3.300593 6.097616 6.960531 2.525622 5.959451 5.625013 0.000000 7.067471 6.824013 4.896212 6.146501 4.725329 3.440776 2.176672 2.752719 4.098257 3.920479 1.096223 6.241974 3.442844 2.177792 5.397958 8.511505 9.236409 5.540386 4.852582 2.560838 5.017180 0.000000 7.060118 8.154685 5.898336 5.936568 4.727540 3.438237 3.940797 5.402345 6.181671 2.179164 3.441725 7.068382 1.094848 2.182737 5.273352 8.454485 9.352984 4.822687 7.260556 6.044595 2.508033 4.348813 0.000000 7.968703 8.378283 6.184261 6.756730 5.450189 3.919450 3.450132 4.698005 5.879327 3.439737 2.174640 7.526913 2.179368 1.095398 6.069325 9.443182 10.291124 5.952951 6.834500 4.893082 4.345853 2.507029 2.513827 0.000000 2.051779 3.779014 4.330877 5.458403 4.511299 5.877698 6.867913 6.742843 5.632701 6.438381 8.173574 3.274641 7.815791 8.588014 4.879802 1.101518 2.198185 3.777516 5.826687 7.715003 5.996294 8.992527 8.410261 9.658101 0.000000 2.121285 2.469986 3.923106 5.935242 4.685916 6.016307 6.678478 6.201192 4.935368 6.881099 8.027710 2.571250 8.193646 8.698537 5.245905 1.103916 2.191846 4.262036 4.822211 7.024345 6.713790 8.676140 8.949768 9.762214 1.810016 0.000000 3.442619 4.151868 5.421674 6.034154 5.914662 7.430748 8.210367 7.740400 6.464573 8.236351 9.614788 4.176739 9.634274 10.250503 5.826477 2.166528 1.105867 5.539869 6.319574 8.563118 7.912348 10.306651 10.338436 11.345108 2.534988 2.558609 0.000000 2.804477 2.858328 4.180462 5.000992 4.909730 6.398945 6.961645 6.305562 5.009328 7.414202 8.382026 3.013222 8.757734 9.180234 4.771418 2.180600 1.102676 4.852904 4.758082 7.036901 7.303538 8.968972 9.584063 10.265260 3.110541 2.512143 1.788290 0.000000 2.717874 4.006674 4.508082 4.343242 4.684582 6.212207 7.082662 6.775602 5.636686 6.955414 8.461905 3.586190 8.354747 9.019839 4.291443 2.182903 1.103430 4.388818 5.715442 7.661955 6.606820 9.213658 9.036005 10.110737 2.555243 3.108018 1.790742 1.795993 0.000000 C13H12N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,13,11,10,8,9,15,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,13.3,14.1,16.1/rA:29OO1NN1CC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s6;s7;s1s2s3;s10;s11s13;s4s5;s1;s16;s5;s9;s8;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0006214 0.2797002 0.2533758 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= 8001 NPrTT= 41434 LenC2= 7246 LenP2D= 24203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.212103908243 -760.983582876535 0.228521031708 -761.413854239986 -0.430271363450 -761.440670069464 -0.026815829478 -761.520518599706 -0.079848530242 -761.532736934561 -0.012218334855 -761.534306235413 -0.001569300852 -761.534565526172 -0.000259290759 -761.534587221293 -0.000021695121 -761.534589349720 -0.000002128427 -761.534524809132 0.000064540588 -761.534525010314 -0.000000201182 -761.534525079702 -0.000000069388 -761.534525226829 -0.000000147127 -761.534525258055 -0.000000031225 -761.534525260018 -0.000000001963 -761.534525260230 -0.000000000212 -761.534525260269 -0.000000000040 -761.534525260246 0.000000000023 -761.534525260 19 7.577900106585e+02 -4.029304738891e+03 1.382458728155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 5.69D+02 1.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.38D+02 2.63D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 6.94D-01 7.21D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 4.00D-04 2.22D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 8.20D-08 2.91D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 7.13D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.60D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.141 5.399 148.074 6.972 12.177 101.996 426.523 29.088 304.366 15.087 34.003 184.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.500S Sat Mar 3 06:02:51 2018 -18.81874 -18.76480 -14.07354 -14.02319 -10.06248 -10.00539 -9.96778 -9.95482 -9.95402 -9.93872 -9.93445 -9.92414 -9.92069 -9.92006 -9.91966 -9.91632 -9.89824 -1.02760 -0.94564 -0.90686 -0.84212 -0.80105 -0.74303 -0.73511 -0.70742 -0.68434 -0.65522 -0.61250 -0.57800 -0.56914 -0.54484 -0.52740 -0.49619 -0.48742 -0.47696 -0.44027 -0.43811 -0.42740 -0.42248 -0.41443 -0.39888 -0.39469 -0.38467 -0.37494 -0.36598 -0.35410 -0.34842 -0.33642 -0.33016 -0.31896 -0.31513 -0.30953 -0.30400 -0.30241 -0.29546 -0.26630 -0.25761 -0.24782 -0.23990 -0.19522 -0.08248 -0.05758 -0.03765 -0.01773 -0.01072 0.01185 0.03323 0.06929 0.08078 0.08945 0.09448 0.09773 0.10905 0.11319 0.11861 0.12529 0.13134 0.13795 0.15070 0.15360 0.15668 0.16329 0.17404 0.17701 0.18720 0.19117 0.19767 0.21460 0.22186 0.22716 0.23799 0.24084 0.24975 0.25442 0.26011 0.26836 0.27212 0.28355 0.28526 0.30258 0.30612 0.31219 0.32216 0.32473 0.33774 0.34486 0.35370 0.35635 0.35985 0.37144 0.37591 0.37895 0.39017 0.39174 0.40144 0.40830 0.41792 0.42738 0.44981 0.46149 0.46358 0.47063 0.47688 0.48774 0.49654 0.51720 0.52272 0.53779 0.54948 0.55735 0.58623 0.60695 0.61803 0.63823 0.65427 0.68482 0.69124 0.71353 0.71511 0.72141 0.74664 0.76436 0.76717 0.79693 0.80440 0.81849 0.83697 0.87710 0.89800 0.91298 0.92573 0.93114 0.95525 0.96894 0.98367 0.99249 1.00982 1.02026 1.04278 1.06583 1.08552 1.09152 1.10988 1.11729 1.16055 1.16254 1.20373 1.23916 1.26296 1.27701 1.31154 1.34408 1.41211 1.45969 1.52081 1.67137 1.74385 22.27407 22.38218 22.46292 22.48508 22.51868 22.55953 22.56772 22.60595 22.61830 22.65869 22.68608 22.71775 22.77265 31.46988 31.49328 41.50638 41.54277 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 O O N N 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 -0.311106 -0.273574 -0.232713 0.001305 -0.253689 0.337082 0.340214 -0.390468 -0.159940 -0.390745 -0.405049 0.327438 -0.242604 -0.230717 -0.144059 -0.247722 -0.660669 0.305519 0.280834 0.237551 0.242311 0.237854 0.233291 0.232704 0.222586 0.238569 0.218572 0.251672 0.235552 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 O O N N C C C C C C C C C C C C C -0.311106 -0.273574 -0.232713 0.001305 0.051830 0.337082 0.340214 -0.152917 0.120894 -0.148433 -0.167195 0.327438 -0.009312 0.001987 -0.144059 0.213432 0.045127 0.00000 -3.37854866e-01 -1.08299943e-01 -1.21236207e+00 2.36141264e+02 5.39863568e+00 1.48074324e+02 6.97233977e+00 1.21768832e+01 1.01995699e+02 -15.0943 -5.2209 -3.5482 -0.0004 -0.0003 0.0006 24.2950 34.1959 65.0629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2928 33.2552 65.0538 85.6969 98.2147 106.3747 126.2208 182.7508 209.6782 227.8729 281.9892 295.9444 305.4127 339.2488 399.0648 406.3605 422.9488 475.6368 497.7947 527.4432 533.8703 580.2037 631.3368 643.5838 694.9994 726.0955 744.1547 755.5718 780.2161 795.8933 806.2430 832.4439 867.4194 881.9785 898.5982 936.5239 946.1095 954.8334 989.8669 995.2411 1034.7046 1058.3318 1095.6564 1104.0736 1129.6746 1155.7790 1176.4506 1195.7312 1218.9442 1232.2143 1276.3695 1276.8339 1281.4209 1296.6624 1334.9699 1359.0958 1381.1472 1390.2477 1409.1462 1447.7669 1457.0098 1461.0676 1484.1184 1490.8905 1579.7021 1613.6088 1638.6737 1645.8661 2185.2795 2994.6459 3032.9989 3049.9641 3090.4402 3096.4341 3122.5241 3123.7431 3130.1605 3147.0483 3166.1337 3167.5408 3199.1310 3.9546 3.3978 4.7696 7.2278 9.2922 5.0620 3.2214 3.3609 1.3932 4.6865 5.8055 2.8376 6.2624 5.9245 4.3691 3.6861 4.2212 6.6823 4.6642 5.6935 4.9714 3.6372 6.1667 5.9923 7.4200 3.8881 3.1578 1.3640 3.6770 1.5658 1.3382 3.5863 2.9205 2.0732 3.8790 4.0831 1.3111 1.4849 1.3404 2.5901 2.3260 5.1415 2.1842 2.2057 1.5667 1.6733 1.0625 1.9320 1.8477 1.8917 1.3874 1.8544 1.7827 1.5826 1.3890 1.3639 4.8723 1.2415 2.1775 2.4129 1.0892 1.0523 1.0535 2.9106 6.7048 6.6450 10.2885 6.7860 12.5702 1.0362 1.0597 1.0834 1.0973 1.1033 1.1063 1.0878 1.0888 1.0937 1.0907 1.0984 1.0985 0.0013 0.0022 0.0119 0.0313 0.0528 0.0337 0.0302 0.0661 0.0361 0.1434 0.2720 0.1464 0.3442 0.4017 0.4099 0.3586 0.4449 0.8907 0.6810 0.9332 0.8348 0.7214 1.4482 1.4624 2.1117 1.2077 1.0303 0.4588 1.3188 0.5844 0.5125 1.4642 1.2947 0.9502 1.8454 2.1100 0.6915 0.7976 0.7738 1.5115 1.4672 3.3930 1.5448 1.5841 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