Gaussian 09 GINC-KIMIK2062 CBGUSER 000069321 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7446.inp" -scrdir="/scratch/" chk=000069321.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 3 3 5 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.2434 1.2435 1.4726 1.4915 1.395 1.395 1.095 1.095 1.3948 1.0869 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 3 3 3 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 5 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 124.7278 117.7448 117.5199 119.9929 120.0127 119.9944 106.1401 108.4422 108.4184 112.6786 112.6911 108.3028 120.0078 120.745 119.2473 119.9937 120.7546 119.2516 119.9953 120.0131 119.9917 120.004 120.005 119.9911 120.0049 119.9976 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 4 11 12 3 11 12 3 11 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 91.2656 -30.0411 -147.4259 -89.6874 149.006 31.6211 -89.9826 28.5628 151.4941 89.9977 -151.4569 -28.5256 179.9858 -0.026 0.0055 179.9937 -179.9875 0.0417 -0.0072 -179.978 -0.0027 179.9969 -179.9912 0.0085 0.0062 -179.9998 179.9774 -0.0285 0.0017 -179.9926 -179.998 0.0078 -0.0034 179.9908 -179.9975 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2667 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 9.92D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00878 0.01644 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02180 0.05458 0.05705 0.06509 0.09361 0.13002 0.15845 0.16000 0.16000 0.16000 0.16045 0.21998 0.22000 0.22294 0.23841 0.24994 0.24999 0.25114 0.27405 0.34243 0.34291 0.35087 0.35178 0.35265 0.35269 0.35278 0.35368 0.42222 0.42477 0.46465 0.46479 0.46490 0.48461 0.83082 0.85699 RFO step: Lambda=-2.80677475D-05 EMin= 7.30587518D-03 1 2 3 0.00233676 0.00000722 0.00000000 0.00001227 0.00001024 0.00001024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.43003 2.43015 2.90668 2.86813 2.67849 2.67842 2.08080 2.08095 2.66878 2.07207 2.66877 2.07200 2.67337 2.07013 2.67338 2.07013 2.07062 2.18751 2.04800 2.04739 2.09718 2.09761 2.08831 1.92825 1.84124 1.84094 1.95642 1.95610 1.93395 2.09698 2.09076 2.09543 2.09694 2.09066 2.09557 2.09554 2.09138 2.09626 2.09560 2.09135 2.09624 2.09298 2.09510 2.09510 1.56950 -0.54839 -2.59635 -1.54797 2.61732 0.56936 -1.56539 0.48274 2.67024 1.56188 -2.67318 -0.48567 3.13225 -0.00330 0.00491 -3.13064 -3.13234 0.00287 -0.00500 3.13021 -0.00196 3.14020 3.13357 -0.00745 0.00215 -3.14016 -3.13304 0.00783 -0.00091 3.14126 3.14010 -0.00091 0.00082 -3.14135 -3.14005 0.00096 -0.00051 -0.00056 0.00221 -0.00063 0.00009 0.00010 -0.00032 -0.00033 0.00000 -0.00018 0.00000 -0.00018 -0.00024 -0.00010 -0.00024 -0.00010 -0.00010 0.00020 -0.00011 -0.00009 0.00019 0.00015 -0.00034 -0.00015 -0.00028 -0.00029 0.00030 0.00031 0.00002 0.00015 -0.00018 0.00003 0.00015 -0.00018 0.00003 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00011 0.00001 -0.00001 0.00000 -0.00005 -0.00017 0.00007 0.00003 -0.00009 0.00015 -0.00001 -0.00027 0.00024 -0.00001 -0.00026 0.00025 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00006 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00101 0.00098 0.00216 -0.00277 -0.00058 -0.00058 0.00005 0.00007 -0.00094 -0.00002 -0.00094 -0.00001 -0.00056 -0.00010 -0.00056 -0.00010 -0.00014 -0.00056 0.00026 0.00028 -0.00031 -0.00033 0.00064 -0.00095 -0.00233 -0.00229 0.00084 0.00075 0.00365 -0.00042 -0.00026 0.00068 -0.00041 -0.00027 0.00069 -0.00001 -0.00016 0.00017 -0.00001 -0.00016 0.00017 0.00022 -0.00011 -0.00011 -0.00090 0.00006 -0.00195 0.00033 0.00129 -0.00071 -0.00018 -0.00318 0.00284 -0.00026 -0.00327 0.00276 0.00095 0.00072 0.00105 0.00081 -0.00095 -0.00076 -0.00105 -0.00085 -0.00057 -0.00039 -0.00034 -0.00016 0.00057 0.00040 0.00038 0.00021 0.00009 0.00018 -0.00009 0.00000 -0.00009 -0.00017 0.00009 0.00000 -0.00071 -0.00077 0.00694 -0.00070 0.00076 0.00078 -0.00106 -0.00108 0.00062 -0.00050 0.00060 -0.00049 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 0.00117 -0.00063 -0.00051 0.00100 0.00083 -0.00182 -0.00073 -0.00301 -0.00307 0.00300 0.00309 -0.00005 0.00102 -0.00113 0.00010 0.00102 -0.00114 0.00011 0.00001 0.00084 -0.00085 0.00000 0.00084 -0.00084 -0.00021 0.00011 0.00011 -0.00079 -0.00217 0.00066 -0.00229 -0.00367 -0.00085 -0.00150 -0.00385 0.00087 -0.00060 -0.00295 0.00177 -0.00266 -0.00049 -0.00358 -0.00141 0.00269 0.00053 0.00361 0.00145 0.00250 0.00135 0.00032 -0.00083 -0.00256 -0.00134 -0.00039 0.00083 -0.00144 -0.00181 -0.00029 -0.00065 0.00147 0.00184 0.00025 0.00061 0.00030 0.00021 0.00911 -0.00347 0.00018 0.00020 -0.00101 -0.00101 -0.00032 -0.00052 -0.00034 -0.00050 -0.00073 -0.00029 -0.00072 -0.00029 -0.00033 0.00061 -0.00037 -0.00023 0.00069 0.00050 -0.00119 -0.00169 -0.00533 -0.00537 0.00380 0.00380 0.00354 0.00060 -0.00139 0.00078 0.00061 -0.00141 0.00079 0.00000 0.00068 -0.00067 -0.00001 0.00068 -0.00067 0.00001 -0.00001 0.00000 -0.00169 -0.00211 -0.00129 -0.00196 -0.00238 -0.00156 -0.00168 -0.00706 0.00373 -0.00086 -0.00624 0.00455 -0.00170 0.00023 -0.00253 -0.00060 0.00173 -0.00023 0.00256 0.00059 0.00193 0.00096 -0.00001 -0.00098 -0.00200 -0.00095 -0.00001 0.00104 -0.00135 -0.00163 -0.00038 -0.00066 0.00139 0.00166 0.00033 0.00061 2.43032 2.43035 2.91579 2.86466 2.67867 2.67861 2.07979 2.07993 2.66846 2.07156 2.66844 2.07150 2.67263 2.06984 2.67266 2.06984 2.07030 2.18812 2.04763 2.04716 2.09788 2.09811 2.08712 1.92657 1.83591 1.83557 1.96022 1.95990 1.93749 2.09758 2.08937 2.09621 2.09755 2.08925 2.09636 2.09554 2.09205 2.09559 2.09559 2.09203 2.09557 2.09299 2.09509 2.09510 1.56781 -0.55049 -2.59764 -1.54993 2.61495 0.56780 -1.56707 0.47569 2.67397 1.56101 -2.67941 -0.48113 3.13055 -0.00307 0.00238 -3.13124 -3.13061 0.00263 -0.00244 3.13080 -0.00003 3.14116 3.13355 -0.00843 0.00015 -3.14111 -3.13306 0.00887 -0.00227 3.13963 3.13972 -0.00157 0.00221 -3.13969 -3.13972 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002210 0.000304 0.007437 0.002336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.882682e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 3 3 5 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.2859 1.286 1.5382 1.5177 1.4174 1.4174 1.1011 1.1012 1.4123 1.0965 1.4123 1.0965 1.4147 1.0955 1.4147 1.0955 1.0957 -DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0022|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 1 1 2 5 5 6 3 3 3 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 5 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 125.3352 117.3419 117.3068 120.1598 120.184 119.6511 110.4808 105.4956 105.478 112.0944 112.0764 110.8072 120.1483 119.7917 120.0591 120.1461 119.7859 120.067 120.0658 119.8271 120.1071 120.069 119.8256 120.1055 119.9191 120.0403 120.0406 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 1 1 2 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 12 4 11 12 3 11 12 3 11 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 89.926 -31.4203 -148.7601 -88.6921 149.9616 32.6218 -89.6903 27.659 152.9937 89.4889 -153.1618 -27.8271 179.4649 -0.1889 0.2813 -179.3725 -179.4699 0.1644 -0.2865 179.3478 -0.1126 179.9204 179.5402 -0.4268 0.1231 -179.918 -179.5102 0.4488 -0.0523 179.9808 179.9147 -0.0522 0.0471 -179.986 -179.9118 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.203198 0.000000 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13267 0.85889 0.98706 0.91226 1.11200 1.00666 1.20496 0.36232 0.23274 0.37504 1.13267 0.85889 0.98699 0.91238 1.11829 1.00268 1.20282 0.36575 0.23027 0.37382 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57.5576 0.0778 -0.1496 -10.3324 0.0472 -291.8597 -257.2462 -95.1612 -0.1431 9.3770 0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.284761 0.000000 1.285915 1.285978 0.000000 3.224397 3.213121 2.510605 0.000000 2.415866 2.415471 1.538150 1.517749 0.000000 3.577729 4.277138 3.349805 1.417394 2.544444 0.000000 4.287613 3.560858 3.348244 1.417358 2.544722 2.450640 0.000000 4.811150 5.345421 4.582613 2.452382 3.842674 1.412260 2.827904 0.000000 5.359835 4.791929 4.581483 2.452319 3.842829 2.827836 1.412254 2.449311 0.000000 5.579470 5.561357 5.089546 2.832881 4.350591 2.449017 2.449057 1.414684 1.414691 0.000000 2.496541 3.224637 2.117388 2.184768 1.101113 2.705329 3.430198 4.097780 4.608309 4.875062 0.000000 3.220730 2.501034 2.117206 2.184603 1.101189 3.429433 2.706117 4.607820 4.098310 4.875069 1.812873 0.000000 3.299631 4.554522 3.421185 2.180749 2.748497 1.096493 3.443892 2.179007 3.924307 3.442904 2.495136 3.756265 0.000000 4.560041 3.283006 3.418206 2.180624 2.748850 3.443822 1.096457 3.924336 2.179058 3.442952 3.757410 2.496697 4.349026 0.000000 5.410249 6.246081 5.392138 3.443626 4.718589 2.175662 3.923367 1.095464 3.442875 2.180854 4.798286 5.559561 2.506362 5.019794 0.000000 6.259475 5.389768 5.390439 3.443559 4.718832 3.923299 2.175641 3.442863 1.095465 2.180843 5.560283 4.799137 5.019766 2.506446 4.349509 0.000000 6.592408 6.573277 6.147601 3.928608 5.446316 3.441685 3.441716 2.180354 2.180364 1.095727 5.951143 5.951168 4.347848 4.347904 2.512719 2.512705 0.000000 2.9002617 0.8317238 0.7195418 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= 112 112 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2655 LenP2D= 9751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.14D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.168925485045 -475.164339302846 0.004586182200 -475.428474325051 -0.264135022205 -475.444125209104 -0.015650884053 -475.446112231512 -0.001987022409 -475.448682328175 -0.002570096663 -475.449813611433 -0.001131283258 -475.449869463466 -0.000055852033 -475.449870775625 -0.000001312159 -475.449935372502 -0.000064596878 -475.449935563847 -0.000000191344 -475.449935549116 0.000000014730 -475.449935585221 -0.000000036105 -475.449935588591 -0.000000003370 -475.449935589494 -0.000000000903 -475.449935589572 -0.000000000078 -475.449935589567 0.000000000004 -475.449935590 17 4.740108429444e+02 -2.100276378208e+03 6.559416151386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507887. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19096165e+00 3.95414022e-03 1.01612509e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013575956 0.052581133 -0.020896918 0.012487549 -0.052689202 -0.021522037 0.005673316 -0.000310658 0.020285077 -0.000775056 0.000010514 0.010430572 -0.009347291 0.000389123 0.023458719 -0.000021506 0.012225392 0.000398222 -0.000176930 -0.012193349 0.000439544 -0.004572749 0.009970872 -0.002468033 -0.004540157 -0.009964063 -0.002382081 -0.011770410 -0.000042569 -0.004685421 0.001213456 0.004836137 -0.000899327 0.001187055 -0.004832552 -0.000911017 0.004442384 0.004480756 0.001515769 0.004453728 -0.004465589 0.001514030 -0.002782246 0.005542580 -0.001023182 -0.002800150 -0.005536524 -0.000984917 -0.006246949 -0.000002000 -0.002268999 0.052689202 0.013241087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.460758353549 -475.460869656627 -0.000111303079 -475.460853872831 0.000015783796 -475.460886340263 -0.000032467432 -475.460887900009 -0.000001559746 -475.460889695696 -0.000001795687 -475.460935104009 -0.000045408312 -475.460935215900 -0.000000111891 -475.460935198112 0.000000017788 -475.460935258791 -0.000000060679 -475.460935325856 -0.000000067065 -475.460935328344 -0.000000002487 -475.460935328438 -0.000000000094 -475.460935328454 -0.000000000016 -475.460935328461 -0.000000000006 -475.460935328 15 4.732606759823e+02 -2.074513444780e+03 6.435969950425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505896. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.808375 -18.808313 -14.210387 -9.970590 -9.941128 -9.925351 -9.925290 -9.924158 -9.923412 -9.923346 -1.115062 -0.962431 -0.802687 -0.754346 -0.692747 -0.680684 -0.580573 -0.565484 -0.540339 -0.490556 -0.480060 -0.459232 -0.456838 -0.428845 -0.420246 -0.392463 -0.383431 -0.378712 -0.342035 -0.323759 -0.317781 -0.276052 -0.264595 -0.246364 -0.241273 -0.237804 -0.130633 -0.062425 -0.055184 0.044272 0.072177 0.085305 0.105003 0.117927 0.120525 0.128369 0.129204 0.140462 0.141399 0.167582 0.197205 0.216481 0.236747 0.251230 0.254379 0.265880 0.287085 0.294162 0.316961 0.317730 0.335389 0.341224 0.353806 0.358882 0.376530 0.381309 0.388548 0.402702 0.418360 0.448287 0.463589 0.471358 0.488996 0.523945 0.525336 0.571322 0.573057 0.601187 0.602197 0.623675 0.636929 0.683429 0.699144 0.712504 0.740242 0.755323 0.787965 0.835986 0.878280 0.897399 0.921484 0.946335 0.982950 1.011707 1.082674 1.104426 1.155733 1.162240 1.186180 1.274623 1.295350 1.469609 1.583382 1.662041 22.264969 22.503359 22.534569 22.578728 22.634363 22.651950 22.755390 31.223405 41.435688 41.512990 29.116892 29.117111 22.048535 15.955320 15.955902 15.954564 15.955605 15.956209 15.955767 15.956284 2.519725 2.836472 1.515872 1.672410 1.609553 1.796771 2.031983 1.434373 1.766106 1.247391 2.026198 1.991695 1.516108 1.767867 1.414380 1.207802 1.386770 1.368233 1.001405 1.447450 1.362310 2.465911 1.979118 1.867831 1.841727 1.582691 2.776277 1.565574 1.382625 2.484999 1.480390 1.447365 1.416273 1.170763 1.481597 1.676691 1.258292 1.984862 1.324117 1.417817 1.214191 1.190835 2.598673 1.192408 1.842921 1.241149 1.898671 1.353736 2.303682 1.440714 1.556639 1.558109 1.841652 1.881513 1.660276 1.880711 1.707601 1.781067 2.084466 2.232718 1.765493 2.050799 2.116608 2.383133 2.312260 2.126267 2.210739 2.004437 3.180952 2.446354 1.950965 2.612540 2.336606 2.503793 2.275781 2.494044 2.225215 2.567639 2.943443 2.928103 2.913207 3.023932 3.016065 3.056716 2.672758 2.630871 2.590110 3.061426 2.879894 2.992278 2.679095 2.930839 4.778719 5.269294 57.411206 57.411415 57.406552 57.399832 57.386690 57.395253 57.381303 80.075992 105.851283 105.841456 4.732606759823D+02 PT339.800S Sat Jun 3 13:05:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.184611 -0.184570 0.165138 0.429689 -0.571401 -0.355496 -0.354448 -0.223475 -0.223612 -0.229993 0.257198 0.257571 0.251261 0.251429 0.237757 0.237730 0.239835 0.00000 -9.92535 -9.92529 -9.92416 -9.92341 -9.92335 -1.11506 -0.96243 -0.80269 -0.75435 -0.69275 -0.68068 -0.58057 -0.56548 -0.54034 -0.49056 -0.48006 -0.45923 -0.45684 -0.42884 -0.42025 -0.39246 -0.38343 -0.37871 -0.34204 -0.32376 -0.31778 -0.27605 -0.26460 -0.24636 -0.24127 -0.23780 -0.13063 -0.06243 -0.05518 0.04427 0.07218 0.08531 0.10500 0.11793 0.12052 0.12837 0.12920 0.14046 0.14140 0.16758 0.19721 0.21648 0.23675 0.25123 0.25438 0.26588 0.28709 0.29416 0.31696 0.31773 0.33539 0.34122 0.35381 0.35888 0.37653 0.38131 0.38855 0.40270 0.41836 0.44829 0.46359 0.47136 0.48900 0.52394 0.52534 0.57132 0.57306 0.60119 0.60220 0.62368 0.63693 0.68343 0.69914 0.71250 0.74024 0.75532 0.78796 0.83599 0.87828 0.89740 0.92148 0.94633 0.98295 1.01171 1.08267 1.10443 1.15573 1.16224 1.18618 1.27462 1.29535 1.46961 1.58338 1.66204 22.26497 22.50336 22.53457 22.57873 22.63436 22.65195 22.75539 31.22341 41.43569 41.51299 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 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 -18.80838 -18.80831 -14.21039 -9.97059 -9.94113 -9.92535 -9.92529 -9.92416 -9.92341 -9.92335 -1.11506 -0.96243 -0.80269 -0.75435 -0.69275 -0.68068 -0.58057 -0.56548 -0.54034 -0.49056 -0.48006 -0.45923 -0.45684 -0.42884 -0.42025 -0.39246 -0.38343 -0.37871 -0.34204 -0.32376 -0.31778 -0.27605 -0.26460 -0.24636 -0.24127 -0.23780 -0.13063 -0.06243 -0.05518 0.04427 0.07218 0.08531 0.10500 0.11793 0.12052 0.12837 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0.83148 0.03678 -0.45690 -0.00544 -0.01804 -0.67189 0.00833 0.92188 -1.01787 -0.00932 -1.58210 0.00902 0.05805 1.78611 -2.92944 -1.95668 0.03106 -2.29766 -0.17513 0.00105 -0.08758 -0.11044 -0.00012 -0.07388 0.04858 -0.00027 -0.03853 0.02772 0.00636 -0.00013 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13278 0.85882 0.99359 0.92546 1.12435 0.97740 1.18091 0.37901 0.24037 0.38309 1.13278 0.85882 0.99358 0.92548 1.12910 0.97409 1.17950 0.38163 0.23847 0.38232 1.15978 0.83055 0.91650 0.56811 0.96770 0.93199 0.98278 0.24218 0.02784 0.21583 1.17438 0.81409 0.75585 0.37863 0.85796 0.92619 0.80682 -0.10969 -0.20964 0.17037 1.17434 0.81404 0.74101 0.72993 0.83942 0.99800 0.80116 0.07082 0.26162 0.10627 1.17441 0.81407 0.75536 0.54915 0.90362 0.92955 0.77357 0.08081 0.14374 0.22008 1.17441 0.81407 0.75539 0.54910 0.90355 0.92961 0.77357 0.08035 0.14349 0.22013 1.17442 0.81416 0.75728 0.51910 0.89722 0.93536 0.77070 0.04367 0.09306 0.21368 1.17442 0.81416 0.75728 0.51909 0.89729 0.93536 0.77060 0.04382 0.09317 0.21343 1.17444 0.81417 0.75814 0.53011 0.91839 0.91017 0.76880 0.15780 -0.03458 0.22817 0.50841 0.24319 0.50839 0.24303 0.51423 0.24109 0.51422 0.24091 0.51509 0.25189 0.51509 0.25190 0.51507 0.25020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.195781 -0.195765 0.156736 0.435046 -0.536616 -0.344346 -0.343670 -0.218638 -0.218641 -0.225616 0.248394 0.248583 0.244671 0.244873 0.233021 0.233014 0.234737 0.00000 -1.30965255e+00 4.97581902e-03 9.68921853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3288 0.0126 2.4628 4.1408 -61.7018 -54.8990 -58.9311 0.0020 9.5397 -0.0510 -3.1911 3.6116 -0.4205 0.0020 9.5397 -0.0510 -44.2040 0.1335 -0.8874 -16.5748 -0.1589 4.4041 7.5113 0.0136 2.4387 -0.0033 -1435.0563 -371.6417 -167.3777 -0.2673 65.4862 0.5264 -0.1473 -10.0812 0.0175 -312.5932 -275.9339 -97.5494 -0.1616 10.2975 0.1187 0 -475.4609353 3.415E-9 7.147E-4 -2.3725239,2.6851472,-0.3126233,0.0015169,7.092515,-0.0379441 C01 [X(C7H7N1O2)] -1.3096525 0.0049758 0.9689219 @ -0.000278122 -0.000396394 0.000224681 -0.000256977 0.000449907 0.000257031 0.002083830 -0.000077742 -0.002052320 0.001338535 0.000033875 0.000057605 -0.002874320 0.000005085 0.002396114 -0.000364382 0.000053744 0.000058852 -0.000356142 -0.000062261 0.000038576 0.000001809 -0.000021082 -0.000130122 0.000009014 0.000015825 -0.000133060 0.000046954 0.000003954 0.000046132 0.000328851 -0.000221639 -0.000396425 0.000315270 0.000218109 -0.000399198 -0.000007584 -0.000207755 0.000006325 -0.000004557 0.000205716 0.000005749 -0.000032455 -0.000136959 -0.000028875 -0.000031911 0.000137104 -0.000029191 0.000082187 0.000000512 0.000078126 130.0804 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069321 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4572.inp" -scrdir="/scratch/" chk=000069321-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 000069321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.002874 0.000715 0.021608 0.008173 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.215171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.1948239586 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.284761 0.000000 1.285916 1.285977 0.000000 3.224397 3.213120 2.510605 0.000000 2.415866 2.415471 1.538150 1.517748 0.000000 3.577730 4.277138 3.349805 1.417394 2.544445 0.000000 4.287614 3.560858 3.348244 1.417358 2.544722 2.450640 0.000000 4.811151 5.345420 4.582614 2.452382 3.842674 1.412260 2.827904 0.000000 5.359836 4.791928 4.581483 2.452319 3.842828 2.827837 1.412254 2.449311 0.000000 5.579471 5.561356 5.089547 2.832882 4.350590 2.449017 2.449057 1.414684 1.414691 0.000000 2.496541 3.224637 2.117389 2.184768 1.101113 2.705330 3.430198 4.097780 4.608309 4.875062 0.000000 3.220731 2.501034 2.117206 2.184603 1.101189 3.429434 2.706118 4.607821 4.098310 4.875069 1.812873 0.000000 3.299631 4.554521 3.421185 2.180749 2.748497 1.096493 3.443892 2.179008 3.924307 3.442904 2.495136 3.756264 0.000000 4.560041 3.283006 3.418206 2.180624 2.748850 3.443823 1.096457 3.924336 2.179057 3.442952 3.757410 2.496698 4.349026 0.000000 5.410249 6.246080 5.392138 3.443626 4.718589 2.175662 3.923367 1.095464 3.442875 2.180854 4.798286 5.559561 2.506362 5.019794 0.000000 6.259475 5.389768 5.390439 3.443559 4.718832 3.923299 2.175641 3.442863 1.095465 2.180843 5.560283 4.799137 5.019766 2.506446 4.349510 0.000000 6.592408 6.573277 6.147602 3.928609 5.446316 3.441685 3.441716 2.180354 2.180365 1.095728 5.951144 5.951168 4.347848 4.347904 2.512719 2.512705 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.1/rA:17O1O1NC3CC3C3C3C3C3HHHHHHH/rB:;s1s2;;s3s4;s4;s4;s6;s7;s8s9;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 2.9002616 0.8317238 0.7195417 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= 2775 NPrTT= 14427 LenC2= 2655 LenP2D= 9751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.14D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.169704731931 -475.116629131348 0.053075600583 -475.434839473779 -0.318210342430 -475.454640364849 -0.019800891070 -475.457164682973 -0.002524318124 -475.459046373559 -0.001881690585 -475.460777816823 -0.001731443265 -475.460889088722 -0.000111271898 -475.460891105358 -0.000002016636 -475.460932004957 -0.000040899599 -475.460932161874 -0.000000156918 -475.460932140454 0.000000021421 -475.460932190173 -0.000000049719 -475.460932209619 -0.000000019447 -475.460932212739 -0.000000003119 -475.460932212794 -0.000000000056 -475.460932212793 0.000000000002 -475.460932212798 -0.000000000005 -475.460932213 18 4.732606905922e+02 -2.074513440634e+03 6.435969938708e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22506084. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22499175. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.97D+02 1.15D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 5.30D+02 9.14D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.12D+00 2.96D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 7.14D-04 3.95D-03. 40 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 1.21D-07 5.76D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 5.51D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 9.58D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.386 0.172 97.927 -10.319 0.037 49.391 188.244 0.886 261.483 -26.429 -0.022 80.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.900S Sat Jun 3 13:07:23 2017 -18.80837 -18.80831 -14.21039 -9.97059 -9.94113 -9.92535 -9.92529 -9.92416 -9.92341 -9.92335 -1.11506 -0.96243 -0.80269 -0.75435 -0.69275 -0.68068 -0.58057 -0.56548 -0.54034 -0.49055 -0.48006 -0.45923 -0.45684 -0.42884 -0.42025 -0.39246 -0.38343 -0.37871 -0.34203 -0.32376 -0.31778 -0.27605 -0.26460 -0.24636 -0.24127 -0.23780 -0.13063 -0.06243 -0.05518 0.04427 0.07218 0.08531 0.10501 0.11793 0.12053 0.12837 0.12920 0.14046 0.14140 0.16758 0.19721 0.21648 0.23675 0.25123 0.25438 0.26588 0.28709 0.29417 0.31696 0.31773 0.33539 0.34122 0.35381 0.35888 0.37653 0.38131 0.38857 0.40271 0.41836 0.44828 0.46358 0.47136 0.48899 0.52395 0.52534 0.57132 0.57306 0.60119 0.60220 0.62367 0.63694 0.68343 0.69913 0.71250 0.74024 0.75532 0.78796 0.83599 0.87828 0.89740 0.92148 0.94633 0.98295 1.01171 1.08268 1.10443 1.15573 1.16224 1.18618 1.27462 1.29535 1.46961 1.58338 1.66204 22.26497 22.50336 22.53457 22.57873 22.63436 22.65195 22.75539 31.22340 41.43569 41.51299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.195781 -0.195765 0.156733 0.435032 -0.536604 -0.344336 -0.343664 -0.218637 -0.218640 -0.225624 0.248389 0.248578 0.244670 0.244874 0.233021 0.233014 0.234738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.195781 -0.195765 0.156733 0.435032 -0.039636 -0.099665 -0.098790 0.014385 0.014374 0.009115 0.00000 1.29732521e+00 -4.07371518e-03 9.85381835e-01 1.07386380e+02 1.71617397e-01 9.79267725e+01 -1.03192620e+01 3.72726203e-02 4.93906141e+01 -12.7121 -5.0180 -0.0006 0.0007 0.0009 9.9867 20.6267 43.0108 92.9183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2559 42.9387 92.9182 236.4388 293.7240 401.1956 443.5339 464.8120 499.7007 595.2359 616.3884 685.9725 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