Gaussian 09 GINC-KIMIK2104 CBGUSER 000012067 EM64L-G09RevD.01 17-Apr-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 176.08589999999992 0 1 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7680.inp" -scrdir="/scratch/" chk=000012067.chk nprocshared=8 mem=21GB #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 000012067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 5 6 5 6 8 9 10 11 13 11 12 10 12 14 15 16 17 18 19 1.2549 1.2548 1.2549 1.2548 1.4198 1.4199 1.3948 1.3949 1.4915 1.3949 1.3948 1.3949 1.3948 1.0878 1.0876 1.0876 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 10 10 11 5 5 11 6 6 10 7 7 9 7 7 8 8 8 9 7 7 7 17 17 18 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 13 13 13 3 8 8 4 9 9 11 13 13 11 12 12 10 12 12 9 14 14 8 15 15 9 16 16 17 18 19 18 19 19 122.0153 118.9931 118.9916 122.0251 118.9865 118.9883 119.9972 119.9791 120.0237 120.0044 119.9996 119.996 120.0025 120.0039 119.9935 120.0057 118.6659 121.3282 120.0012 118.6773 121.3214 120.0063 119.999 119.9947 110.0616 111.1982 111.1669 108.6706 108.7088 106.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1 1 3 3 2 2 4 4 11 11 13 13 10 10 13 13 10 10 10 11 11 11 5 5 12 12 5 5 11 11 6 6 12 12 6 6 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 11 12 11 12 10 12 10 12 9 14 9 14 8 15 8 15 17 18 19 17 18 19 7 15 7 15 9 16 9 16 7 14 7 14 8 16 8 16 -0.0024 179.9788 179.9789 -0.0398 -0.0007 179.9805 179.9792 -0.0397 0.0095 179.8742 179.9956 -0.1397 -0.0142 -179.8714 179.9997 0.1425 89.5213 -150.0029 -30.9819 -90.4926 29.9832 149.0042 179.986 -0.1607 0.0047 179.858 -179.9718 0.014 0.0095 179.9953 179.9859 0.1248 0.0047 -179.8563 -179.9953 0.0189 -0.0142 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 4095 NPrTT= 21612 LenC2= 3784 LenP2D= 13401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.74D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01427 0.01430 0.01437 0.01637 0.01938 0.01954 0.02152 0.02155 0.02157 0.02157 0.02157 0.02159 0.07113 0.07339 0.09747 0.13899 0.16000 0.16000 0.16000 0.16015 0.16133 0.18210 0.23505 0.23631 0.24964 0.24997 0.25000 0.25000 0.25004 0.25015 0.29086 0.33075 0.34205 0.34276 0.34340 0.34745 0.35078 0.35096 0.36386 0.42312 0.42485 0.42720 0.46352 0.46483 0.46487 0.51903 0.61851 0.81434 0.81479 0.81481 RFO step: Lambda=-2.63718277D-06. 1 2 3 0.00095697 0.00000142 0.00000000 0.00000546 0.00000532 0.00000532 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 A30 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 2.43769 2.43773 2.43439 2.43442 2.81474 2.81483 2.67587 2.67574 2.86403 2.66536 2.65746 2.66522 2.65755 2.06725 2.06722 2.06388 2.09104 2.08402 2.08414 2.17219 2.05428 2.05672 2.17209 2.05434 2.05676 2.06690 2.10796 2.10823 2.07309 2.06766 2.14243 2.07310 2.06764 2.14244 2.09254 2.11655 2.07410 2.09254 2.11657 2.07408 2.02950 2.12684 2.12684 1.93060 1.94640 1.94629 1.87394 1.87367 1.88982 0.00189 3.13953 -3.14109 -0.00345 -0.00070 -3.13835 3.13954 0.00189 0.00695 -3.13396 -3.12014 0.02214 -0.00695 3.13394 3.12013 -0.02216 1.55439 -2.64455 -0.52944 -1.57235 0.51189 2.62701 3.14144 0.00052 0.00397 -3.13694 -3.13825 0.00053 -0.00078 3.13801 -3.14143 -0.00050 -0.00396 3.13697 3.13825 -0.00053 0.00077 -3.13802 -0.00003 -0.00005 0.00002 0.00000 0.00065 0.00062 0.00033 0.00033 0.00027 0.00030 0.00024 0.00029 0.00024 0.00008 0.00008 0.00010 0.00010 0.00011 0.00011 0.00015 -0.00010 -0.00004 0.00018 -0.00012 -0.00006 -0.00009 0.00004 0.00004 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00009 -0.00004 -0.00004 0.00009 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 -0.00010 -0.00009 0.00010 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00041 0.00040 0.00038 0.00038 0.00053 0.00053 0.00011 0.00010 0.00009 0.00004 0.00001 0.00004 0.00001 0.00006 0.00006 0.00004 0.00011 0.00006 0.00007 0.00015 -0.00007 -0.00008 0.00013 -0.00010 -0.00011 -0.00010 0.00005 0.00005 -0.00021 -0.00019 0.00041 -0.00021 -0.00019 0.00041 -0.00009 0.00039 -0.00029 -0.00009 0.00039 -0.00029 -0.00053 0.00026 0.00026 -0.00004 -0.00002 -0.00001 -0.00011 -0.00012 0.00030 0.00013 0.00009 -0.00001 -0.00004 -0.00092 -0.00088 0.00079 0.00084 0.00009 0.00020 0.00018 0.00029 -0.00010 -0.00020 -0.00019 -0.00028 -0.00005 -0.00022 0.00014 0.00004 -0.00013 0.00022 -0.00001 0.00008 0.00003 0.00012 0.00009 -0.00003 0.00005 -0.00007 0.00004 -0.00007 -0.00001 -0.00011 -0.00011 0.00001 -0.00006 0.00006 -0.00049 -0.00051 -0.00046 -0.00048 0.00146 0.00141 0.00047 0.00047 0.00043 0.00031 0.00036 0.00031 0.00036 0.00011 0.00011 0.00011 0.00015 0.00017 0.00016 0.00027 -0.00018 -0.00008 0.00038 -0.00024 -0.00014 -0.00026 0.00012 0.00013 0.00022 0.00001 -0.00023 0.00021 0.00001 -0.00021 0.00022 -0.00037 0.00015 0.00023 -0.00038 0.00015 0.00025 -0.00012 -0.00013 0.00045 0.00005 0.00004 -0.00007 -0.00006 -0.00044 -0.00326 -0.00326 0.00258 0.00257 -0.00020 -0.00020 0.00100 0.00100 -0.00026 -0.00056 0.00007 -0.00023 0.00022 0.00060 -0.00011 0.00027 -0.00019 0.00006 -0.00044 0.00015 0.00040 -0.00010 0.00007 -0.00030 0.00007 -0.00030 -0.00031 0.00002 -0.00031 0.00001 0.00001 0.00031 0.00001 0.00030 0.00027 -0.00005 0.00027 -0.00005 -0.00009 -0.00010 -0.00008 -0.00010 0.00199 0.00194 0.00057 0.00058 0.00053 0.00035 0.00037 0.00035 0.00037 0.00017 0.00017 0.00015 0.00026 0.00023 0.00023 0.00042 -0.00026 -0.00017 0.00054 -0.00032 -0.00022 -0.00036 0.00018 0.00018 0.00000 -0.00018 0.00018 -0.00001 -0.00019 0.00019 0.00013 0.00002 -0.00015 0.00014 0.00001 -0.00015 -0.00028 0.00014 0.00014 0.00042 0.00003 0.00003 -0.00018 -0.00018 -0.00014 -0.00313 -0.00317 0.00257 0.00253 -0.00112 -0.00108 0.00179 0.00184 -0.00016 -0.00036 0.00025 0.00005 0.00011 0.00040 -0.00030 -0.00001 -0.00023 -0.00016 -0.00031 0.00019 0.00026 0.00012 0.00006 -0.00022 0.00011 -0.00018 -0.00022 -0.00001 -0.00026 -0.00006 0.00005 0.00024 0.00000 0.00019 0.00016 -0.00004 0.00021 0.00000 2.43760 2.43762 2.43431 2.43433 2.81673 2.81676 2.67644 2.67632 2.86455 2.66571 2.65783 2.66556 2.65792 2.06742 2.06739 2.06403 2.09130 2.08425 2.08437 2.17261 2.05402 2.05655 2.17262 2.05402 2.05654 2.06655 2.10814 2.10840 2.07309 2.06748 2.14261 2.07309 2.06745 2.14263 2.09267 2.11657 2.07395 2.09267 2.11658 2.07393 2.02922 2.12698 2.12698 1.93102 1.94642 1.94631 1.87377 1.87349 1.88968 -0.00124 3.13636 -3.13852 -0.00092 -0.00182 -3.13943 3.14134 0.00373 0.00678 -3.13432 -3.11989 0.02219 -0.00684 3.13434 3.11983 -0.02217 1.55415 -2.64471 -0.52975 -1.57216 0.51216 2.62713 3.14150 0.00030 0.00408 -3.13712 -3.13847 0.00052 -0.00104 3.13795 -3.14138 -0.00026 -0.00396 3.13716 3.13841 -0.00058 0.00097 -3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000137 0.003186 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.437930e-06 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 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 5 6 5 6 8 9 10 11 13 11 12 10 12 14 15 16 17 18 19 1.29 1.29 1.2882 1.2882 1.4895 1.4895 1.416 1.4159 1.5156 1.4104 1.4063 1.4104 1.4063 1.0939 1.0939 1.0922 1.1065 1.1028 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A28 A29 A30 1 1 3 2 2 4 10 10 11 5 5 11 6 6 10 7 7 9 7 7 8 8 8 9 7 7 7 17 17 18 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 13 13 13 3 8 8 4 9 9 11 13 13 11 12 12 10 12 12 9 14 14 8 15 15 9 16 16 17 18 19 18 19 19 124.4575 117.7013 117.8412 124.4513 117.7049 117.8438 118.4249 120.7774 120.7924 118.7793 118.4681 122.7522 118.7797 118.4671 122.7528 119.8936 121.2694 118.8369 119.8935 121.2707 118.8359 116.2818 121.859 121.859 110.6154 111.5203 111.514 107.369 107.3532 108.2789 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 3 3 2 2 4 4 11 11 13 13 10 10 13 13 10 10 10 11 11 11 5 5 12 12 5 5 11 11 6 6 12 12 6 6 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 11 12 11 12 10 12 10 12 9 14 9 14 8 15 8 15 17 18 19 17 18 19 7 15 7 15 9 16 9 16 7 14 7 14 8 16 8 0.1085 179.882 -179.9712 -0.1977 -0.04 -179.8141 179.8826 0.1085 0.3979 -179.5629 -178.7707 1.2684 -0.3985 179.5617 178.7701 -1.2698 89.0597 -151.5217 -30.3347 -90.0892 29.3294 150.5164 179.9911 0.03 0.2277 -179.7333 -179.8086 0.0306 -0.0445 179.7947 -179.9905 -0.0287 -0.2266 179.7352 179.8085 -0.0306 0.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.026200 0.000000 2.195238 6.225864 0.000000 6.225945 2.195214 4.830900 0.000000 1.254856 5.985640 1.254893 5.012601 0.000000 5.985781 1.254804 5.012616 1.254798 4.875200 0.000000 4.121912 4.121767 4.721587 4.721557 3.714103 3.714162 0.000000 2.305969 4.721534 2.305983 4.121836 1.419765 3.714171 2.416048 0.000000 4.721520 2.305980 4.121718 2.305996 3.713999 1.419915 2.416008 2.416000 0.000000 4.941174 2.727735 4.941129 3.569908 4.209469 2.437764 1.394786 2.789704 1.394900 0.000000 2.727775 4.941183 3.569923 4.941233 2.437657 4.209659 1.394895 1.394900 2.789744 2.415900 0.000000 3.569787 3.569859 2.727623 2.727767 2.437531 2.437734 2.789700 1.394822 1.394845 2.415912 2.415922 0.000000 5.064604 5.063582 6.051691 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13268 0.85887 0.98710 0.92072 1.02459 1.25509 1.03753 0.24486 0.36766 0.35826 1.13268 0.85887 0.98709 0.92071 1.02460 1.25512 1.03753 0.24483 0.36767 0.35826 1.13269 0.85886 0.98760 0.92310 1.38390 0.89670 1.03476 0.43995 0.16942 0.35535 1.13269 0.85886 0.98759 0.92307 1.38390 0.89678 1.03475 0.43990 0.16940 0.35532 1.15951 0.83050 0.89723 0.58530 1.01090 0.97943 0.98429 0.14334 0.08353 0.30486 1.15951 0.83050 0.89723 0.58528 1.01089 0.97944 0.98429 0.14338 0.08351 0.30484 1.17437 0.81397 0.76264 0.35015 0.92378 0.93066 0.74867 -0.34025 -0.15490 0.21171 1.17427 0.81393 0.77074 0.28952 0.84648 0.93007 0.85135 -0.13604 -0.22018 0.22118 1.17427 0.81393 0.77072 0.28961 0.84648 0.93001 0.85132 -0.13560 -0.22033 0.22120 1.17435 0.81391 0.75685 0.58507 0.97127 0.92628 0.73304 0.20764 0.20311 0.19477 1.17435 0.81391 0.75690 0.58482 0.97125 0.92627 0.73303 0.20866 0.20447 0.19486 1.17431 0.81394 0.75368 0.61069 0.90980 0.99601 0.73367 0.18257 0.19403 0.18099 1.17413 0.81431 0.72467 0.72609 0.95200 0.87047 0.94135 0.23958 0.12551 0.22688 0.50911 0.18695 0.50918 0.18676 0.49995 0.15729 0.50945 0.23664 0.51179 0.25045 0.51171 0.25038 -0.0037 5.6726 0.0548 5.6729 -99.1938 -71.8702 -71.9373 -0.0062 0.0018 0.1285 -18.1934 9.1303 9.0631 -0.0062 0.0018 0.1285 -0.0051 31.8046 0.9272 -0.0127 29.4550 -0.7102 -0.0215 -8.7816 0.2576 0.0081 -2295.7678 -1190.9140 -73.3258 0.0724 0.0408 -0.0136 0.3732 -0.0054 3.4888 -561.1989 -308.4940 -209.5670 -2.8828 -0.0166 -0.0802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.150136 0.000000 2.281225 6.340604 0.000000 6.340608 2.281193 4.894923 0.000000 1.289971 6.103462 1.288224 5.101267 0.000000 6.103407 1.289990 5.101223 1.288242 4.977229 0.000000 4.185639 4.185801 4.826493 4.826574 3.800482 3.800536 0.000000 2.380968 4.769737 2.381255 4.167028 1.489497 3.756152 2.446409 0.000000 4.769641 2.381067 4.166970 2.381340 3.756127 1.489541 2.446405 2.388863 0.000000 5.006657 2.769891 5.022369 3.649120 4.282453 2.496140 1.416009 2.793024 1.410371 0.000000 2.769798 5.006777 3.649116 5.022461 2.496161 4.282499 1.415940 1.410446 2.793025 2.432846 0.000000 3.642973 3.643086 2.763162 2.763266 2.488591 2.488655 2.877288 1.406268 1.406313 2.472446 2.472465 0.000000 5.139649 5.139526 6.180683 6.180598 5.044533 5.044375 1.515578 3.840974 3.840833 2.549189 2.549319 4.392726 0.000000 6.083819 2.408098 6.084747 3.956668 5.375768 2.677741 2.193143 3.886281 2.161980 1.093941 3.437668 3.444944 2.783779 0.000000 2.408009 6.083926 3.956664 6.084818 2.677757 5.375796 2.193080 2.162021 3.886265 3.437670 1.093924 3.444932 2.784037 4.365620 0.000000 3.999240 3.999316 2.454818 2.454916 2.719668 2.719718 3.969445 2.189008 2.189048 3.465185 3.465215 1.092158 5.484875 4.345325 4.345324 0.000000 5.524840 5.512870 6.614664 6.607942 5.481443 5.472800 2.168487 4.332602 4.327315 3.070336 3.077844 4.882921 1.106532 3.207591 3.220528 5.953711 0.000000 4.922175 6.088357 6.299236 6.962018 5.078175 5.892893 2.177022 4.100331 4.593734 3.423635 2.711478 4.910685 1.102817 3.778886 2.537715 5.983578 1.780225 0.000000 6.083417 4.928091 6.959110 6.302290 5.889313 5.082171 2.176992 4.591552 4.102646 2.715157 3.420594 4.910629 1.102880 2.544758 3.774008 5.983516 1.780094 1.787597 0.000000 1.0643739 0.5900501 0.3805239 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= 140 140 140 140 140 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 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= 4095 NPrTT= 21612 LenC2= 3770 LenP2D= 13295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.292968905191 -679.455327401134 -0.162358495943 -679.715047540907 -0.259720139773 -679.732302110658 -0.017254569751 -679.731659014822 0.000643095836 -679.736086401630 -0.004427386808 -679.751104907641 -0.015018506011 -679.751187030924 -0.000082123283 -679.751193911385 -0.000006880461 -679.751194976851 -0.000001065466 -679.751128029909 0.000066946942 -679.751127187334 0.000000842575 -679.751128183052 -0.000000995718 -679.751128265430 -0.000000082378 -679.751128335321 -0.000000069891 -679.751128335741 -0.000000000420 -679.751128337497 -0.000000001756 -679.751128337619 -0.000000000121 -679.751128337622 -0.000000000003 -679.751128337631 -0.000000000010 -679.751128338 20 6.778830450155e+02 -3.119992246782e+03 9.977775286119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44579370e-03 2.23178239e+00 2.15583442e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.038125740 0.033226013 -0.000002420 -0.038189182 0.033229624 0.000053628 -0.008763477 -0.049092317 0.000024387 0.008759955 -0.049187031 0.000025348 0.006189335 -0.006657238 -0.000070126 -0.006044721 -0.006535230 -0.000171323 0.000117151 0.005751514 -0.001807441 -0.029935564 0.017522569 0.000635971 0.029871078 0.017548229 0.000712681 -0.010620080 0.007714515 0.000186920 0.010423535 0.007790471 0.000201165 -0.000020725 -0.022041838 -0.000195511 0.000127237 0.006784064 -0.004233476 -0.005895394 -0.001772636 -0.000376344 0.005974823 -0.001700001 -0.000382287 0.000005027 -0.004269844 -0.000149118 -0.000100731 0.005534913 0.005730632 0.004918952 0.003055174 -0.000067307 -0.004942957 0.003099050 -0.000115379 0.049187031 0.015572896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.766707291500 -679.766969674222 -0.000262382723 -679.766892006468 0.000077667755 -679.766980240846 -0.000088234379 -679.767037596237 -0.000057355390 -679.767039498745 -0.000001902509 -679.767039736574 -0.000000237829 -679.767039745138 -0.000000008564 -679.767039745404 -0.000000000266 -679.767039746293 -0.000000000889 -679.767039746332 -0.000000000039 -679.767039746336 -0.000000000004 -679.767039746 12 6.768998179005e+02 -3.089576736756e+03 9.833381806820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822512 -18.822502 -18.822307 -18.822300 -14.233258 -14.233251 -10.006678 -10.006661 -9.976329 -9.971329 -9.966927 -9.966901 -9.930216 -1.132728 -1.132544 -0.977727 -0.977577 -0.858050 -0.786322 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2.680670 2.120263 3.304317 2.427527 2.022191 2.177104 2.638562 2.509632 2.623842 2.447562 2.511143 2.352560 2.265279 2.468778 2.431018 2.172228 3.080377 2.599568 2.495751 2.571203 2.822189 2.919397 2.990255 2.657125 2.888971 2.748601 2.969011 2.574006 2.615517 2.653534 3.851067 4.068276 3.028044 4.828149 4.878499 5.347735 5.373334 57.409781 57.412955 57.409570 57.393504 57.398459 57.393901 57.384465 80.067012 80.067005 105.851937 105.851235 105.839143 105.837320 6.768998179005D+02 PT537.200S 2017-04-17T02:01:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.187358 -0.187349 -0.182343 -0.182271 0.021109 0.021118 0.579204 0.458672 0.458387 -0.566304 -0.568507 -0.549682 -0.795004 0.303941 0.304052 0.342763 0.253904 0.237762 0.237903 0.00000 -14.23325 -10.00668 -10.00666 -9.97633 -9.97133 -9.96693 -9.96690 -9.93022 -1.13273 -1.13254 -0.97773 -0.97758 -0.85805 -0.78632 -0.77229 -0.68592 -0.67293 -0.66968 -0.56592 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82251 -18.82250 -18.82231 -18.82230 -14.23326 -14.23325 -10.00668 -10.00666 -9.97633 -9.97133 -9.96693 -9.96690 -9.93022 -1.13273 -1.13254 -0.97773 -0.97758 -0.85805 -0.78632 -0.77229 -0.68592 -0.67293 -0.66968 -0.56592 -0.55271 -0.52471 -0.49389 -0.49336 -0.49031 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.73372 0.19526 0.17369 0.20347 1.17434 0.81397 0.75415 0.61676 0.90114 0.98888 0.73563 0.16040 0.16941 0.18700 1.17417 0.81434 0.72308 0.73842 0.94760 0.85787 0.93523 0.24380 0.12793 0.22687 0.50513 0.19593 0.50514 0.19585 0.49616 0.16495 0.50464 0.24366 0.50840 0.25323 0.50831 0.25320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.193748 -0.193768 -0.185169 -0.185157 0.020425 0.020395 0.524594 0.436625 0.436554 -0.526689 -0.528477 -0.501675 -0.789310 0.298942 0.299002 0.338891 0.251702 0.238373 0.238490 0.00000 -1.15537206e-03 2.18983001e+00 2.09275355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 5.5660 0.0532 5.5662 -98.8547 -71.2386 -72.7430 -0.0112 -0.0082 0.2348 -17.9093 9.7069 8.2024 -0.0112 -0.0082 0.2348 0.0150 35.1397 1.2549 -0.0141 30.1678 -0.6768 -0.0195 -8.5872 0.5084 0.0116 -2357.4254 -1227.6715 -74.7956 -0.0215 -0.1050 -0.1278 3.7255 -0.0353 5.2817 -579.8571 -320.1871 -219.5213 -2.3969 -0.0371 -0.1016 0 -679.7670397 3.515E-9 1.788E-4 -13.3151123,7.2168241,6.0982882,-0.0082981,-0.0060897,0.174582 C01 [X(C7H6N2O4)] -0.0011554 2.18983 0.0209275 @ -0.000083328 0.000068095 -0.000034487 0.000112705 0.000076961 0.000088278 -0.000077290 -0.000017748 -0.000026440 0.000098424 0.000004169 0.000097676 0.000700077 -0.000414131 0.000086046 -0.000725670 -0.000431461 -0.000264462 -0.000000302 0.000236777 -0.000074471 -0.000234926 0.000133326 -0.000012741 0.000216043 0.000123186 0.000084427 -0.000118928 -0.000017019 0.000006236 0.000115706 -0.000018499 -0.000009028 -0.000001485 -0.000037239 -0.000006410 -0.000001798 0.000039390 0.000080752 -0.000053885 0.000062882 0.000011618 0.000053939 0.000063915 0.000012874 -0.000000688 -0.000098152 -0.000002699 -0.000000514 0.000093465 0.000070185 0.000074123 0.000066497 -0.000052972 -0.000072202 0.000065584 -0.000054381 176.08589999999992 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000012067 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-182542.inp" -scrdir="/scratch/" chk=000012067-Freq.chk nprocshared=24 mem=100GB #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 000012067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000726 0.000179 0.003157 0.001385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.088422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.5716877250 142 336 142 47 47 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 0 176.08589999999992 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.150136 0.000000 2.281225 6.340603 0.000000 6.340609 2.281194 4.894923 0.000000 1.289971 6.103462 1.288224 5.101267 0.000000 6.103407 1.289990 5.101222 1.288242 4.977229 0.000000 4.185639 4.185800 4.826493 4.826574 3.800482 3.800536 0.000000 2.380967 4.769738 2.381255 4.167028 1.489497 3.756152 2.446409 0.000000 4.769641 2.381067 4.166970 2.381341 3.756128 1.489541 2.446405 2.388863 0.000000 5.006657 2.769891 5.022369 3.649120 4.282453 2.496141 1.416008 2.793024 1.410372 0.000000 2.769797 5.006777 3.649116 5.022462 2.496161 4.282499 1.415941 1.410446 2.793026 2.432846 0.000000 3.642973 3.643086 2.763162 2.763266 2.488592 2.488654 2.877288 1.406269 1.406313 2.472446 2.472466 0.000000 5.139648 5.139525 6.180682 6.180598 5.044533 5.044374 1.515578 3.840974 3.840832 2.549188 2.549319 4.392726 0.000000 6.083819 2.408098 6.084747 3.956669 5.375768 2.677742 2.193143 3.886281 2.161981 1.093941 3.437669 3.444944 2.783778 0.000000 2.408009 6.083925 3.956664 6.084818 2.677757 5.375796 2.193080 2.162021 3.886264 3.437670 1.093924 3.444932 2.784038 4.365620 0.000000 3.999240 3.999316 2.454818 2.454916 2.719669 2.719718 3.969445 2.189008 2.189048 3.465186 3.465216 1.092158 5.484875 4.345325 4.345324 0.000000 5.524840 5.512870 6.614664 6.607943 5.481443 5.472800 2.168488 4.332602 4.327315 3.070336 3.077844 4.882922 1.106532 3.207592 3.220529 5.953711 0.000000 4.922175 6.088357 6.299236 6.962019 5.078176 5.892893 2.177023 4.100331 4.593734 3.423635 2.711478 4.910685 1.102817 3.778886 2.537715 5.983578 1.780224 0.000000 6.083417 4.928090 6.959109 6.302290 5.889313 5.082171 2.176991 4.591552 4.102646 2.715156 3.420594 4.910629 1.102880 2.544758 3.774008 5.983516 1.780094 1.787596 0.000000 C7H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,10,11,12,7,9,8,6,5,2,4,1,3/E:(2,3)(6,7)(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:19O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;s1s3;s2s4;;s5;s6;s7s9;s7s8;s8s9;s7;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.0643739 0.5900501 0.3805239 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= 4095 NPrTT= 21612 LenC2= 3770 LenP2D= 13295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.277500365814 -679.443338471115 -0.165838105301 -679.715837803410 -0.272499332295 -679.436301201737 0.279536601672 -679.711384338066 -0.275083136328 -679.620289253111 0.091095084955 -679.765682499229 -0.145393246118 -679.766728100154 -0.001045600924 -679.767051592313 -0.000323492159 -679.767052829572 -0.000001237260 -679.767039396599 0.000013432974 -679.767034717413 0.000004679185 -679.767039593655 -0.000004876242 -679.767039707123 -0.000000113468 -679.767039741836 -0.000000034713 -679.767039744316 -0.000000002480 -679.767039746487 -0.000000002171 -679.767039746561 -0.000000000073 -679.767039746568 -0.000000000007 -679.767039747 19 6.768998165495e+02 -3.089576703796e+03 9.833381597749e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53092385. IVT= 83572 IEndB= 83572 NGot= 13421772800 MDV= 13370142448 LenX= 13370142448 LenY= 13370121843 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= 10153 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= 13421772464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 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= 7.44D-15 1.67D-09 XBig12= 4.84D+02 1.43D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 9.52D+02 8.25D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.72D+00 1.75D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.58D-03 6.20D-03. 50 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 3.49D-07 1.04D-04. 14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.39D-11 8.81D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.58D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.245 -0.020 137.106 0.000 0.321 44.561 329.247 -0.056 365.717 -0.009 -0.221 66.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.700S 2017-04-17T02:02:00.000+02:00 -18.82251 -18.82250 -18.82231 -18.82230 -14.23326 -14.23325 -10.00668 -10.00666 -9.97633 -9.97133 -9.96693 -9.96690 -9.93022 -1.13273 -1.13254 -0.97773 -0.97758 -0.85805 -0.78632 -0.77229 -0.68592 -0.67293 -0.66968 -0.56592 -0.55271 -0.52471 -0.49389 -0.49336 -0.49031 -0.48869 -0.48197 -0.46030 -0.44725 -0.42236 -0.41604 -0.39032 -0.37136 -0.37019 -0.36900 -0.29386 -0.29152 -0.28777 -0.28073 -0.27668 -0.27542 -0.25985 -0.25931 -0.16307 -0.15822 -0.08287 -0.06780 0.01966 0.05021 0.05524 0.06881 0.08873 0.10800 0.11850 0.11867 0.12907 0.13420 0.14590 0.15116 0.17154 0.18075 0.20399 0.20804 0.21865 0.22682 0.24148 0.25562 0.25607 0.28357 0.29112 0.29341 0.31378 0.31856 0.32536 0.34619 0.35671 0.35862 0.37013 0.37844 0.38434 0.43034 0.43754 0.45130 0.49060 0.51116 0.51684 0.52571 0.52602 0.53241 0.53815 0.57051 0.58819 0.61431 0.62680 0.64402 0.65505 0.67049 0.67720 0.68668 0.71330 0.72194 0.75930 0.79745 0.80536 0.85956 0.87836 0.87939 0.90742 0.94477 0.98920 0.99871 1.04741 1.04784 1.06844 1.08084 1.22184 1.23727 1.24287 1.32388 1.37549 1.38611 1.52838 1.53262 1.71217 1.74825 22.21550 22.50964 22.51050 22.59159 22.62258 22.63341 22.72569 31.30576 31.33576 41.42486 41.42942 41.52438 41.54397 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 O O O N N C C C C C C C H H H H H H -0.193748 -0.193768 -0.185169 -0.185157 0.020425 0.020395 0.524589 0.436625 0.436554 -0.526686 -0.528474 -0.501675 -0.789310 0.298942 0.299001 0.338891 0.251703 0.238373 0.238490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.193748 -0.193768 -0.185169 -0.185157 0.020425 0.020395 0.524589 0.436625 0.436554 -0.227745 -0.229473 -0.162784 -0.060745 0.00000 -8.71641483e-04 2.18976782e+00 2.67327313e-02 1.46244932e+02 -1.96577132e-02 1.37105728e+02 3.24611070e-04 3.20636593e-01 4.45608088e+01 -36.5599 -11.3075 -10.4077 -4.2676 -0.0007 -0.0007 -0.0007 51.4619 54.3191 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 -36.5080 51.4573 54.3182 126.0321 149.0807 187.9180 211.2186 223.2954 334.9360 335.8806 409.3332 454.9798 464.3962 500.3034 539.3145 571.2312 652.9856 684.9021 700.3326 725.7368 734.7489 867.2868 914.7386 926.0437 962.3210 966.0392 988.9261 1004.2079 1057.2607 1078.7840 1112.2237 1208.4598 1210.3991 1251.1838 1251.7786 1377.9693 1380.7126 1394.3566 1404.2134 1438.2666 1472.6752 1472.9608 1474.6656 1593.7044 1622.0710 2988.9904 3073.5004 3103.4164 3171.2670 3173.2597 3197.9597 1.0128 15.9076 12.3169 6.2247 12.6423 4.7388 3.9452 3.2613 6.3835 13.1689 5.3875 8.2790 5.7699 3.8531 5.8943 4.7672 3.7709 12.2135 3.1646 8.9526 13.2778 9.4251 1.4759 4.8932 1.4876 1.3902 6.2113 1.4358 1.5969 1.3481 1.6877 14.3697 7.2830 1.2499 5.1748 11.1942 10.6735 4.1038 1.2177 4.5257 1.5733 1.1887 1.6645 6.8693 7.8397 1.0392 1.0950 1.1005 1.0918 1.0933 1.0931 0.0008 0.0248 0.0214 0.0583 0.1655 0.0986 0.1037 0.0958 0.4219 0.8753 0.5319 1.0097 0.7332 0.5682 1.0101 0.9165 0.9473 3.3756 0.9145 2.7782 4.2233 4.1770 0.7276 2.4723 0.8117 0.7644 3.5790 0.8531 1.0517 0.9243 1.2301 12.3641 6.2866 1.1529 4.7775 12.5234 11.9884 4.7010 1.4146 5.5159 2.0104 1.5195 2.1327 10.2797 12.1532 5.4704 6.0944 6.2450 6.4694 6.4866 6.5863 0.9809 0.0001 0.8804 2.7379 4.6295 0.0237 0.0025 2.8917 1.4343 0.9805 0.2621 2.4218 0.0016 5.3777 0.1087 2.1718 1.3821 38.7450 34.9431 0.0001 16.9310 19.2657 12.9893 1.9292 29.3631 0.0031 0.2176 0.2114 19.8533 67.0601 20.5768 345.3415 61.3674 0.0919 34.7255 52.7616 144.9063 1.5928 21.3330 2.1646 38.1321 21.8930 47.2879 13.1836 6.0634 12.3022 12.9021 9.5355 5.8437 0.1004 21.7890 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.60 0.00 0.01 -0.26 0.00 -0.50 -0.27 0.00 0.50 0.00 0.00 -0.42 0.00 0.00 0.41 0.00 0.00 0.57 0.00 0.00 -0.56 0.00 0.00 0.05 0.00 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