Gaussian 09 GINC-KIMIK2029 CBGUSER 000094036 EM64L-G09RevD.01 21-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 126.0917 0 1 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11768.inp" -scrdir="/scratch/" chk=000094036.chk nprocshared=4 mem=7GB #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 000094036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 5 19 3 9 4 6 5 10 11 12 7 13 8 14 9 15 16 17 18 1.4226 0.9726 1.352 1.352 1.454 1.3856 1.5209 1.3596 1.094 1.0958 1.3905 1.0839 1.3904 1.0858 1.3855 1.084 1.0849 1.0856 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 4 3 3 5 1 1 1 4 4 11 3 3 7 6 6 8 7 7 9 2 2 8 4 4 17 1 2 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 19 9 4 6 6 5 10 10 4 11 12 11 12 12 7 13 13 8 14 14 9 15 15 8 16 16 17 18 18 107.6749 116.3654 115.9983 124.0411 119.9606 119.7375 121.6593 118.5759 109.1909 109.1307 107.6668 111.8322 112.0956 106.7917 117.907 123.3032 118.7849 119.7309 120.1584 120.1105 117.9216 121.0003 121.078 124.034 115.1739 120.7922 121.1076 122.2637 116.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 19 19 19 9 9 3 3 2 2 6 6 2 2 4 4 3 3 3 10 10 10 3 3 5 5 3 3 13 13 6 6 14 14 7 7 15 15 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 3 3 9 9 4 4 4 4 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 4 11 12 4 6 8 16 5 10 5 10 7 13 7 13 1 11 12 1 11 12 17 18 17 18 8 14 8 14 9 15 9 15 2 16 2 16 60.4287 -177.056 -61.4997 -179.9843 0.0022 -0.0037 179.9855 -148.092 29.9825 31.9209 -150.0046 -0.0029 -179.1875 179.9831 0.7985 59.3682 -61.513 178.5847 -118.7655 120.3533 0.451 -179.0185 1.6001 -0.9223 179.6963 0.005 -179.8217 179.2274 -0.5993 -0.0064 -179.9528 179.8204 -0.126 0.0059 -179.9827 179.9523 -0.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2975 LenP2D= 10867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.49D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00497 0.00904 0.01479 0.02075 0.02215 0.02232 0.02236 0.02254 0.02291 0.02318 0.02342 0.02639 0.03003 0.06739 0.07527 0.12343 0.14899 0.15604 0.15896 0.16000 0.16000 0.16054 0.16123 0.18130 0.21547 0.22068 0.22691 0.24733 0.25399 0.27670 0.29066 0.32894 0.34333 0.34630 0.35312 0.35396 0.35445 0.35510 0.35907 0.36452 0.39142 0.42339 0.44809 0.45400 0.47876 0.49453 0.52808 0.53810 0.54801 0.55806 RFO step: Lambda=-1.14774160D-07. 1 2 3 0.00166306 0.00000273 0.00000000 0.00000294 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.80015 1.87233 2.60314 2.56753 2.82504 2.68935 2.87489 2.57736 2.08644 2.09439 2.66803 2.06564 2.66903 2.06981 2.67634 2.06827 2.07244 2.07201 2.06784 1.89307 2.06726 2.04172 2.11962 2.12181 2.07432 2.11441 2.09419 1.98327 1.80702 1.92499 1.94399 1.91039 1.89040 2.08177 2.09092 2.11001 2.08137 2.09720 2.10458 2.05946 2.12223 2.10148 2.15666 2.02071 2.10582 2.11874 2.09757 2.06682 0.92077 3.03219 -1.23176 -3.11655 0.01621 0.00267 -3.14067 3.01208 -0.10468 -0.12066 3.04575 -0.02319 3.08543 3.10916 -0.06540 1.10550 -0.92723 -3.01721 -2.06063 2.18983 0.09985 3.12710 -0.00265 0.01061 -3.11914 0.01112 -3.14069 -3.09713 0.03424 0.00655 -3.14148 -3.12478 0.01038 -0.01407 3.12934 3.13388 -0.00589 0.00004 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00009 -0.00002 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00015 0.00013 0.00010 -0.00001 0.00022 0.00006 0.00003 -0.00010 0.00001 0.00014 -0.00017 -0.00003 0.00006 -0.00002 -0.00006 0.00004 0.00000 0.00008 -0.00003 0.00002 -0.00001 0.00005 -0.00010 0.00005 -0.00001 -0.00009 0.00009 0.00026 -0.00036 0.00027 0.00012 -0.00033 0.00007 0.00009 -0.00021 0.00011 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00014 0.00008 0.00016 -0.00005 -0.00012 0.00307 0.00312 0.00312 0.00020 0.00000 -0.00006 -0.00004 -0.00023 0.00009 -0.00003 0.00029 0.00006 -0.00023 -0.00015 -0.00044 -0.00067 -0.00045 -0.00039 -0.00099 -0.00077 -0.00071 -0.00015 0.00035 0.00018 0.00068 -0.00006 -0.00010 0.00024 0.00020 0.00001 -0.00028 0.00005 -0.00025 0.00006 0.00003 0.00035 0.00032 0.00009 -0.00006 -0.00006 -0.00002 -0.00009 0.00000 -0.00004 0.00005 0.00001 -0.00007 0.00006 0.00009 -0.00003 0.00003 0.00006 -0.00004 0.00002 -0.00008 0.00007 0.00016 -0.00006 -0.00015 0.00012 0.00002 0.00011 -0.00019 0.00007 0.00025 0.00010 -0.00016 -0.00027 0.00006 0.00000 -0.00008 -0.00016 0.00024 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00007 -0.00008 0.00001 -0.00014 0.00014 0.00251 0.00239 0.00237 -0.00010 0.00002 0.00024 -0.00002 -0.00127 -0.00105 -0.00139 -0.00117 -0.00021 -0.00020 -0.00008 -0.00007 0.00016 0.00006 0.00018 -0.00006 -0.00016 -0.00004 0.00062 -0.00089 0.00084 -0.00067 0.00014 0.00031 0.00014 0.00030 0.00009 0.00025 -0.00008 0.00009 -0.00029 -0.00002 -0.00045 -0.00018 -0.00006 0.00007 0.00004 -0.00004 0.00013 0.00006 -0.00001 -0.00005 0.00002 0.00008 -0.00011 0.00006 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 0.00019 -0.00008 -0.00010 0.00002 0.00007 0.00010 -0.00027 0.00016 0.00050 -0.00027 0.00011 -0.00015 -0.00027 0.00007 0.00001 -0.00037 0.00035 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00007 -0.00006 -0.00001 0.00017 -0.00019 0.00003 0.00559 0.00551 0.00549 0.00010 0.00002 0.00017 -0.00006 -0.00150 -0.00096 -0.00142 -0.00089 -0.00015 -0.00043 -0.00023 -0.00050 -0.00051 -0.00040 -0.00021 -0.00104 -0.00093 -0.00075 0.00048 -0.00053 0.00102 0.00001 0.00008 0.00020 0.00038 0.00050 0.00010 -0.00003 -0.00003 -0.00016 -0.00023 0.00001 -0.00010 0.00014 2.80009 1.87240 2.60318 2.56749 2.82517 2.68941 2.87488 2.57731 2.08646 2.09447 2.66792 2.06570 2.66907 2.06982 2.67634 2.06827 2.07247 2.07201 2.06788 1.89326 2.06718 2.04162 2.11964 2.12188 2.07443 2.11414 2.09434 1.98377 1.80676 1.92509 1.94385 1.91012 1.89046 2.08178 2.09055 2.11037 2.08137 2.09719 2.10459 2.05943 2.12227 2.10147 2.15672 2.02065 2.10581 2.11891 2.09739 2.06684 0.92635 3.03770 -1.22626 -3.11645 0.01624 0.00284 -3.14073 3.01059 -0.10565 -0.12209 3.04487 -0.02334 3.08501 3.10894 -0.06590 1.10499 -0.92763 -3.01742 -2.06167 2.18890 0.09910 3.12758 -0.00318 0.01163 -3.11913 0.01120 -3.14049 -3.09675 0.03474 0.00665 -3.14152 -3.12480 0.01022 -0.01430 3.12935 3.13378 -0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.009225 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.380539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 5 19 3 9 4 6 5 10 11 12 7 13 8 14 9 15 16 17 18 1.4818 0.9908 1.3775 1.3587 1.4949 1.4231 1.5213 1.3639 1.1041 1.1083 1.4119 1.0931 1.4124 1.0953 1.4163 1.0945 1.0967 1.0965 1.0943 -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 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 5 3 2 2 4 3 3 5 1 1 1 4 4 11 3 3 7 6 6 8 7 7 9 2 2 8 4 4 17 1 2 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 19 9 4 6 6 5 10 10 4 11 12 11 12 12 7 13 13 8 14 14 9 15 15 8 16 16 17 18 18 108.465 118.4451 116.9819 121.4455 121.5706 118.8499 121.1467 119.9881 113.633 103.5349 110.2937 111.3826 109.457 108.3117 119.2765 119.8011 120.8949 119.2535 120.1604 120.5834 117.9981 121.5949 120.406 123.5673 115.7782 120.6544 121.3946 120.182 118.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 19 9 9 3 3 2 2 6 6 2 2 4 4 3 3 3 10 10 10 3 3 5 5 3 3 13 13 6 6 14 14 7 7 15 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 5 5 5 3 3 9 9 4 4 4 4 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 4 11 12 4 6 8 16 5 10 5 10 7 13 7 13 1 11 12 1 11 12 17 18 17 18 8 14 8 14 9 15 9 15 2 16 2 52.756 173.7317 -70.5744 -178.565 0.9289 0.1528 -179.9469 172.5797 -5.9979 -6.9135 174.5088 -1.3287 176.7822 178.142 -3.7471 63.3403 -53.1264 -172.8733 -118.0652 125.4682 5.7212 179.1698 -0.1517 0.6082 -178.7133 0.6373 -179.9485 -177.4524 1.9619 0.3752 -179.9937 -179.0365 0.5946 -0.8063 179.298 179.558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.975829 0.000000 3.002241 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0.01978 0.02965 0.08522 0.07869 -0.03629 0.04185 -0.05114 0.05792 -0.00186 0.02508 -0.01895 -0.00896 -0.01056 -0.00411 -0.10302 0.01941 -0.01374 -0.00052 0.00295 -0.01457 -0.01239 0.14483 1.13442 -0.37905 0.17083 -0.17481 -0.65780 0.03678 0.02544 -0.63461 -0.45276 0.01996 0.54567 -0.32919 0.29807 0.05183 -0.09943 0.00321 -0.32795 -0.17316 -0.15316 0.36353 -0.22306 0.18886 0.07171 -0.02727 -0.30268 0.10306 -0.09918 -0.25044 0.10007 0.01975 0.04024 0.12502 -0.21400 -0.13649 -0.00362 -0.12275 0.05846 -0.17700 -0.10913 0.17942 0.01019 -0.26466 0.09174 0.11717 -0.22492 0.02667 -0.07394 -0.15508 -0.16797 -1.46469 0.27631 -0.52022 0.81197 -0.99882 0.04845 0.18067 0.18527 0.65830 0.15855 -0.42369 0.35102 0.05226 -0.00684 0.19903 0.08760 0.17851 -0.04897 0.06677 0.16162 -0.03504 -0.00736 0.01474 -0.02452 -0.01293 0.00275 0.01202 0.00312 0.00587 -0.03901 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|18 H 1S|2S|19 H 1S|2S 1.13228 0.85956 0.94418 0.88890 1.34463 1.15872 0.96321 0.54091 0.39897 0.18844 1.15976 0.83026 0.89184 0.74102 0.97675 1.08057 0.87543 -0.03380 0.25893 0.24182 1.17433 0.81385 0.77133 0.37049 0.92295 0.89057 0.79673 -0.06205 0.10582 0.16199 1.17441 0.81392 0.76382 0.33987 0.89764 0.92870 0.76620 -0.16565 -0.14085 0.23363 1.17432 0.81416 0.74229 0.66049 0.93700 0.90004 0.78948 0.18610 0.18067 0.10153 1.17431 0.81401 0.75628 0.49502 0.93608 0.91177 0.80338 0.02829 0.12109 0.22595 1.17440 0.81409 0.76032 0.49830 0.93221 0.91417 0.77498 -0.00513 0.14687 0.19497 1.17434 0.81414 0.75689 0.48764 0.94718 0.89888 0.79694 0.14486 -0.02233 0.18017 1.17439 0.81412 0.77037 0.47912 0.88300 0.92742 0.79513 0.15023 0.18034 0.21019 1.17443 0.81413 0.75598 0.63450 0.94643 0.94321 0.72504 0.27353 0.15577 0.26681 0.52120 0.26620 0.52158 0.26683 0.51923 0.24313 0.52012 0.23804 0.51806 0.24383 0.52253 0.23096 0.51902 0.26340 0.51320 0.23024 0.49641 0.15569 -0.5051 0.2561 -0.9546 1.1100 -47.5906 -61.5932 -59.0937 -5.1785 -0.8303 -3.9234 8.5019 -5.5007 -3.0012 -5.1785 -0.8303 -3.9234 -17.0551 -3.1358 10.3183 -15.5882 -10.0398 6.0497 3.6305 2.4438 -12.4681 -1.3270 -1169.7691 -479.9132 -163.1671 -31.7163 -5.1041 -23.5020 -10.1454 25.4581 4.6989 -301.6696 -240.1405 -114.1426 -21.8609 -13.7536 8.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.471597 0.000000 3.163694 1.377522 0.000000 2.513457 2.449713 1.494946 0.000000 1.481776 3.830407 2.596937 1.521328 0.000000 3.076677 2.443021 1.423144 2.547141 2.980462 0.000000 4.398427 2.832912 2.446194 3.829194 4.389088 1.411860 0.000000 5.432288 2.445337 2.798062 4.292090 5.223529 2.436623 1.412392 0.000000 5.405736 1.358679 2.350858 3.700006 4.943317 2.767258 2.424601 1.416256 0.000000 3.545504 2.828799 2.490829 1.363882 2.499756 3.784997 4.936494 5.109996 4.187272 0.000000 2.044620 4.119555 2.855363 2.181348 1.104097 2.907070 4.224429 5.172458 5.077290 3.263567 0.000000 2.136159 4.599752 3.513379 2.160104 1.108304 4.070098 5.475447 6.237432 5.818310 2.578194 1.793401 0.000000 2.378164 3.422897 2.183220 2.769172 2.604129 1.093091 2.184731 3.435262 3.859184 4.121093 2.402930 3.702683 0.000000 4.831172 3.928169 3.443049 4.721305 5.030834 2.178742 1.095295 2.183739 3.428046 5.913908 4.740399 6.136452 2.523648 0.000000 6.450590 3.422880 3.891767 5.385084 6.299731 3.441322 2.193740 1.094480 2.184654 6.166826 6.200106 7.323645 4.360959 2.543121 0.000000 6.410389 2.084407 3.323167 4.534003 5.882889 3.863309 3.429235 2.189139 1.096691 4.766199 6.059599 6.679981 4.954657 4.353037 2.529361 0.000000 3.783506 3.923728 3.498930 2.149520 2.722372 4.691799 5.928420 6.186842 5.282337 1.096460 3.543392 2.328598 4.851683 6.859405 7.251477 5.836473 0.000000 4.466870 2.476001 2.707870 2.134995 3.503655 4.121789 5.044939 4.911399 3.765037 1.094253 4.186583 3.670056 4.691921 6.099672 5.893377 4.120232 1.881931 0.000000 0.990792 4.518343 3.360493 2.650748 2.026653 3.485027 4.752377 5.646871 5.494058 3.428411 2.873993 2.462982 2.984056 5.258604 6.661820 6.428596 3.618491 4.278147 0.000000 2.4839562 0.9750968 0.7263657 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2964 LenP2D= 10797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.439846197701 -439.487921533203 -0.048075335502 -439.583952235602 -0.096030702399 -439.592748100745 -0.008795865144 -439.595377887517 -0.002629786771 -439.595973054988 -0.000595167471 -439.595987756009 -0.000014701021 -439.595989446892 -0.000001690883 -439.595918279562 0.000071167331 -439.595918274782 0.000000004779 -439.595918369234 -0.000000094452 -439.595918400613 -0.000000031378 -439.595918403736 -0.000000003124 -439.595918403895 -0.000000000159 -439.595918403918 -0.000000000023 -439.595918403913 0.000000000006 -439.595918404 16 4.381151900486e+02 -2.009177375634e+03 6.392537416453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25690297. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98732596e-01 1.00768250e-01 -3.75575818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005846803 0.032950249 0.014637457 -0.008914412 -0.009357392 0.005633577 0.019307656 -0.005692725 0.000304270 0.031310111 -0.012228052 -0.008679621 -0.001999036 -0.015000040 -0.013615465 -0.009970979 0.018340786 -0.005856039 -0.006434380 0.016833545 -0.007322991 -0.015119424 0.006024941 0.000189997 -0.000563977 -0.020318851 0.007965563 -0.000954070 -0.000323838 -0.000286355 -0.002623602 0.008648808 -0.000159392 0.006145888 -0.009393326 -0.008754891 0.007027091 0.002029246 -0.000862396 -0.002722050 0.005750496 -0.002207696 -0.006819146 0.000126661 0.001683169 -0.004949579 -0.005693031 0.003582209 0.007850727 -0.001025647 -0.000938639 -0.005521980 -0.003755872 0.001358547 0.000797965 -0.007915957 0.013328695 0.032950249 0.010262291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.610070918959 -439.610077019910 -0.000006100951 -439.610076638808 0.000000381101 -439.610077141623 -0.000000502814 -439.610077147159 -0.000000005536 -439.610077148993 -0.000000001834 -439.610077149036 -0.000000000044 -439.610077149042 -0.000000000006 -439.610077149030 0.000000000012 -439.610077149 9 4.374400003899e+02 -1.991161450896e+03 6.306803041351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688704. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764222 -13.998380 -9.951529 -9.949854 -9.939087 -9.925461 -9.921173 -9.918801 -9.913654 -9.900439 -0.928316 -0.866695 -0.739881 -0.731248 -0.680569 -0.619922 -0.579379 -0.567820 -0.506735 -0.475688 -0.441871 -0.439327 -0.411174 -0.400542 -0.387948 -0.372014 -0.361015 -0.356983 -0.341304 -0.321540 -0.284175 -0.275004 -0.257191 -0.223742 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|18 H 1S|2S|19 H 1S|2S 1.13238 0.85948 0.94795 0.90895 1.34483 1.10983 0.97342 0.54749 0.41259 0.21008 1.15975 0.83031 0.88746 0.74646 0.96102 1.13462 0.82803 -0.05140 0.26701 0.28190 1.17442 0.81387 0.76625 0.44962 0.90191 0.89230 0.76512 -0.05935 0.06599 0.22154 1.17445 0.81398 0.76361 0.34015 0.88329 0.92132 0.76894 -0.15942 -0.14144 0.21099 1.17440 0.81413 0.73928 0.68946 0.93702 0.82978 0.82587 0.20686 0.12311 0.13781 1.17437 0.81403 0.75530 0.54461 0.93580 0.93575 0.74641 0.02974 0.12124 0.24158 1.17444 0.81413 0.75886 0.52053 0.92422 0.94175 0.73153 -0.01610 0.11818 0.23459 1.17440 0.81418 0.75711 0.50940 0.94188 0.91075 0.75744 0.13284 -0.06805 0.24473 1.17444 0.81417 0.76967 0.49552 0.88009 0.95025 0.74944 0.14300 0.16571 0.22390 1.17445 0.81415 0.75561 0.65060 0.94573 0.94085 0.71685 0.26531 0.15319 0.26300 0.51426 0.26248 0.51511 0.27744 0.51018 0.19447 0.51506 0.24737 0.51356 0.25540 0.51677 0.24394 0.51330 0.27103 0.50639 0.22674 0.48794 0.16962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.447000 -0.045159 0.008336 0.424152 -0.477706 -0.298844 -0.202132 -0.174673 -0.366182 -0.679740 0.223261 0.207453 0.295346 0.237573 0.231042 0.239291 0.215671 0.266870 0.342440 0.00000 -1.95726747e-01 1.02846774e-01 9.58556799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4975 0.2614 0.2436 0.6125 -48.5067 -62.1573 -59.3968 -5.8137 0.6256 -1.0236 8.1802 -5.4704 -2.7098 -5.8137 0.6256 -1.0236 -23.9207 -3.7723 13.0796 -19.7255 -15.2122 7.4404 8.6631 5.8423 1.7295 1.0712 -1250.6903 -573.0596 -95.1037 -55.3060 14.4001 -58.6817 -12.1189 22.8607 3.2592 -331.4836 -245.2204 -115.3984 0.5275 1.2231 12.8781 0 -439.6100771 5.366E-9 3.028E-5 6.0817775,-4.0670747,-2.0147028,-4.3223736,0.4651519,-0.7610544 C01 [X(C8H9N1O1)] -0.1957267 0.1028468 0.0958557 @ -0.000030306 0.000038119 0.000005525 -0.000034392 -0.000001676 -0.000002387 -0.000042197 -0.000008073 0.000007977 0.000040973 0.000065408 -0.000038470 -0.000026270 -0.000071337 0.000013427 -0.000060634 0.000028986 -0.000010574 0.000005230 -0.000044630 0.000017245 -0.000018064 0.000041934 -0.000000506 0.000078096 -0.000018123 0.000002843 0.000055222 -0.000058066 -0.000042616 -0.000006812 -0.000002131 -0.000007843 -0.000002941 -0.000004411 0.000020192 0.000052469 -0.000008856 0.000015154 0.000000441 0.000004486 -0.000010653 0.000010127 -0.000005841 -0.000002745 -0.000010079 0.000003480 0.000007809 -0.000020603 0.000017850 0.000019214 -0.000040553 0.000012206 0.000006274 0.000050292 0.000010673 0.000000134 126.0917 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000094036 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15706.inp" -scrdir="/scratch/" chk=000094036-Freq.chk nprocshared=8 mem=31GB #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 000094036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000116 0.000041 0.007002 0.001651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.136875e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.4310451280 118 276 118 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.471597 0.000000 3.163694 1.377523 0.000000 2.513457 2.449713 1.494946 0.000000 1.481776 3.830407 2.596937 1.521328 0.000000 3.076678 2.443022 1.423144 2.547141 2.980463 0.000000 4.398427 2.832913 2.446194 3.829195 4.389089 1.411860 0.000000 5.432288 2.445338 2.798062 4.292090 5.223530 2.436623 1.412392 0.000000 5.405736 1.358680 2.350859 3.700006 4.943318 2.767258 2.424602 1.416256 0.000000 3.545503 2.828798 2.490829 1.363881 2.499755 3.784996 4.936494 5.109996 4.187272 0.000000 2.044620 4.119555 2.855362 2.181349 1.104097 2.907070 4.224429 5.172458 5.077290 3.263566 0.000000 2.136158 4.599752 3.513379 2.160104 1.108303 4.070098 5.475448 6.237432 5.818311 2.578194 1.793402 0.000000 2.378165 3.422897 2.183220 2.769172 2.604130 1.093091 2.184731 3.435262 3.859184 4.121092 2.402930 3.702683 0.000000 4.831172 3.928169 3.443049 4.721305 5.030834 2.178742 1.095295 2.183739 3.428047 5.913907 4.740399 6.136451 2.523648 0.000000 6.450590 3.422880 3.891767 5.385084 6.299731 3.441322 2.193740 1.094479 2.184654 6.166825 6.200106 7.323645 4.360959 2.543121 0.000000 6.410389 2.084406 3.323166 4.534002 5.882888 3.863308 3.429234 2.189139 1.096690 4.766198 6.059599 6.679981 4.954656 4.353037 2.529360 0.000000 3.783505 3.923728 3.498930 2.149521 2.722372 4.691799 5.928421 6.186842 5.282338 1.096461 3.543392 2.328598 4.851683 6.859405 7.251477 5.836473 0.000000 4.466869 2.476000 2.707869 2.134994 3.503655 4.121788 5.044939 4.911399 3.765037 1.094254 4.186584 3.670056 4.691920 6.099672 5.893376 4.120231 1.881932 0.000000 0.990793 4.518343 3.360493 2.650748 2.026653 3.485028 4.752378 5.646872 5.494058 3.428411 2.873993 2.462982 2.984057 5.258604 6.661820 6.428595 3.618491 4.278146 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:19ON2C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s4;s3;s6;s7;s2s8;s4;s5;s5;s6;s7;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.4839561 0.9750967 0.7263656 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= 3081 NPrTT= 15813 LenC2= 2964 LenP2D= 10797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.468423917049 -439.508452728499 -0.040028811451 -439.595644410742 -0.087191682243 -439.605457977597 -0.009813566855 -439.609275817622 -0.003817840025 -439.610019409874 -0.000743592252 -439.610036126333 -0.000016716459 -439.610038362051 -0.000002235718 -439.610094713233 -0.000056351182 -439.610094747912 -0.000000034679 -439.610094804416 -0.000000056504 -439.610094866265 -0.000000061849 -439.610094869179 -0.000000002914 -439.610094869358 -0.000000000179 -439.610094869368 -0.000000000010 -439.610094869381 -0.000000000014 -439.610094869 16 4.374399050909e+02 -1.991161229468e+03 6.306801843798e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25689136. IVT= 62208 IEndB= 62208 NGot= 4160749568 MDV= 4136036630 LenX= 4136036630 LenY= 4136022265 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25684340. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.74D+02 1.24D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 5.81D+01 1.97D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 2.52D-01 7.80D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 7.08D-05 8.28D-04. 37 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.12D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 1.10D-12 9.02D-08. 2 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 4.81D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.076 -14.028 108.694 2.021 4.681 48.655 235.426 -38.114 242.134 3.592 14.204 74.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.700S 2017-06-21T13:37:59.000+02:00 -18.76422 -13.99838 -9.95153 -9.94986 -9.93909 -9.92546 -9.92118 -9.91880 -9.91366 -9.90044 -0.92831 -0.86670 -0.73988 -0.73125 -0.68057 -0.61992 -0.57938 -0.56782 -0.50674 -0.47569 -0.44187 -0.43933 -0.41118 -0.40054 -0.38795 -0.37202 -0.36102 -0.35699 -0.34131 -0.32154 -0.28417 -0.27500 -0.25719 -0.22374 -0.21625 -0.20409 -0.08250 -0.05623 -0.01092 0.05149 0.09292 0.10400 0.11287 0.11838 0.12536 0.13220 0.13762 0.14723 0.15885 0.17277 0.18954 0.20829 0.22192 0.22513 0.24465 0.26389 0.26526 0.27988 0.28668 0.31233 0.31502 0.32279 0.33486 0.34248 0.35119 0.36092 0.36657 0.37870 0.39240 0.39731 0.40369 0.42788 0.45393 0.45785 0.47871 0.50083 0.51626 0.55939 0.58410 0.59470 0.60639 0.62783 0.64689 0.66956 0.69305 0.70547 0.76344 0.78998 0.84203 0.86840 0.88933 0.92087 0.93011 0.94083 0.96842 0.98256 1.01042 1.08102 1.10968 1.14313 1.17021 1.20819 1.25198 1.26658 1.34525 1.40830 1.47458 1.60248 22.29270 22.46121 22.51507 22.58610 22.61118 22.62992 22.71179 22.73953 31.53992 41.46621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.446986 -0.045100 0.008248 0.424028 -0.477618 -0.298831 -0.202096 -0.174623 -0.366237 -0.679742 0.223250 0.207450 0.295369 0.237566 0.231040 0.239301 0.215678 0.266864 0.342439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.104547 -0.045100 0.008248 0.424028 -0.046918 -0.003462 0.035470 0.056417 -0.126936 -0.197200 0.00000 1.89031502e-01 -1.17817623e-01 9.21664191e-02 1.29076031e+02 -1.40281415e+01 1.08693752e+02 2.02097054e+00 4.68085204e+00 4.86547709e+01 -4.5123 0.0006 0.0007 0.0007 7.4597 13.6970 54.3481 116.3780 138.6500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.3275 116.3621 138.6499 190.8422 256.9167 329.3544 373.8306 396.9746 410.7262 504.8762 517.0770 617.9526 634.4443 701.5246 744.6310 753.2755 811.4884 901.0223 907.7744 953.3826 958.1784 962.4270 980.1770 990.5499 1001.4574 1041.6596 1088.1205 1132.6904 1165.9723 1174.1139 1280.4558 1297.7791 1312.3379 1337.6920 1369.7959 1399.8130 1415.3305 1459.2148 1471.7379 1556.6286 1577.3710 1636.9272 2983.8327 3061.7669 3098.6406 3122.4206 3140.6590 3164.3048 3176.6971 3214.7948 3563.2781 4.2036 3.3389 4.1489 3.4906 3.5996 1.5634 1.9088 3.1372 3.7103 2.9033 3.5995 6.9328 3.9539 1.3421 2.4363 1.9774 2.1806 1.6939 1.8590 1.7608 1.5163 4.5541 2.4181 1.4303 1.3460 2.5866 1.6657 1.9979 1.2775 1.0976 1.6023 1.4715 4.7335 2.4273 1.2082 1.4453 1.4551 2.3752 1.0911 5.0386 5.6067 5.6122 1.0642 1.0997 1.0616 1.0889 1.0895 1.0960 1.0991 1.1142 1.0663 0.0073 0.0266 0.0470 0.0749 0.1400 0.0999 0.1572 0.2913 0.3688 0.4360 0.5670 1.5598 0.9377 0.3892 0.7959 0.6611 0.8461 0.8103 0.9026 0.9430 0.8202 2.4854 1.3688 0.8269 0.7953 1.6536 1.1620 1.5102 1.0233 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