Gaussian 09 GINC-KIMIK2032 CBGUSER 000138320 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000138320.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 000138320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 3 4 5 6 10 11 12 13 14 15 16 7 17 8 18 9 19 20 1.2252 1.3579 1.4526 1.4526 1.3393 1.0869 1.095 1.0959 1.0955 1.0959 1.0955 1.0959 1.4456 1.0868 1.3385 1.0875 1.4761 1.084 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 7 6 6 8 7 7 9 1 1 8 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 5 6 10 10 11 12 13 12 13 13 14 15 16 15 16 16 7 17 17 8 18 18 9 19 19 8 20 20 121.0233 121.0437 116.9416 127.4407 112.9127 119.6391 110.232 111.6912 111.0534 108.4104 108.4228 106.898 111.6472 110.9549 110.9164 106.8829 107.192 109.0788 123.2284 120.4854 116.2853 122.6693 117.0206 120.3101 119.0238 123.0789 117.8973 121.921 121.7452 116.3338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 10 10 3 3 17 17 6 6 18 18 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 10 6 10 11 12 13 11 12 13 14 15 16 14 15 16 7 17 7 17 8 18 8 18 9 19 9 19 1 20 1 20 179.9976 1.0125 -11.7412 169.2737 89.0034 -31.5834 -150.813 -79.7208 159.6924 40.4628 -177.7171 63.1674 -58.2369 -8.9953 -128.1108 110.4848 179.927 0.2788 -1.1486 179.2032 -179.9967 0.0235 -0.3349 179.6854 179.9893 0.0126 -0.0316 179.9916 -179.9825 0.0213 -0.0046 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2720 LenP2D= 9607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.22D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00868 0.01082 0.01292 0.01486 0.01914 0.02028 0.02196 0.02210 0.02598 0.02884 0.02903 0.07135 0.07330 0.07348 0.07512 0.07538 0.14542 0.15669 0.15988 0.16000 0.16000 0.16001 0.16007 0.16024 0.16098 0.16151 0.16504 0.21033 0.21910 0.22012 0.22199 0.23305 0.23822 0.24915 0.33075 0.33925 0.34104 0.34130 0.34162 0.34198 0.34272 0.34681 0.35103 0.35199 0.35432 0.36809 0.37924 0.38338 0.39456 0.52699 0.57257 0.60473 0.86390 RFO step: Lambda=-1.90565086D-07. 1 2 3 0.00226910 0.00000547 0.00000000 0.00000463 0.00000060 0.00000060 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 2.40176 2.60071 2.77872 2.77786 2.62693 2.07396 2.09500 2.08303 2.09036 2.08170 2.09003 2.09532 2.71521 2.07208 2.61921 2.08609 2.75079 2.07423 2.12418 2.11947 2.09901 2.05829 2.20879 2.00070 2.07366 1.94751 1.91705 1.93254 1.88752 1.88990 1.88769 1.91241 1.92887 1.94748 1.89169 1.89419 1.88796 2.12526 2.10245 2.05547 2.19703 2.04007 2.04608 2.11642 2.11745 2.04931 2.18921 2.09825 1.99573 -3.02961 0.12053 -0.01198 3.13816 1.89874 -0.19428 -2.27799 -1.12168 3.06849 0.98478 3.02984 0.94641 -1.15508 -0.23145 -2.31488 1.86682 -3.11475 0.03191 0.01798 -3.11855 -3.14015 -0.00019 -0.00349 3.13647 3.13838 -0.00368 -0.00158 3.13955 -3.14115 0.00039 0.00089 -3.14076 0.00000 0.00005 0.00000 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00003 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00035 0.00014 -0.00006 0.00026 0.00004 0.00011 0.00001 0.00013 0.00005 0.00014 0.00005 -0.00009 0.00008 0.00017 0.00015 -0.00008 0.00018 0.00041 -0.00027 -0.00005 0.00046 -0.00024 0.00010 0.00014 0.00015 -0.00016 0.00008 0.00000 -0.00014 0.00007 -0.00015 0.00002 -0.00012 -0.00014 0.00050 -0.00012 -0.00018 0.00017 0.00001 0.00015 0.00011 -0.00027 0.00005 0.00010 -0.00016 0.00025 0.00010 -0.00036 -0.00079 -0.00140 0.00057 -0.00005 0.00333 0.00334 0.00330 0.00203 0.00205 0.00201 -0.00067 -0.00042 -0.00021 0.00059 0.00084 0.00105 -0.00038 -0.00039 0.00026 0.00025 0.00000 0.00015 0.00002 0.00017 0.00023 0.00024 0.00008 0.00009 0.00002 -0.00012 0.00001 -0.00013 -0.00006 0.00003 -0.00010 -0.00008 0.00002 -0.00006 -0.00008 -0.00003 0.00006 -0.00003 0.00006 -0.00006 -0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00012 -0.00002 0.00015 -0.00005 0.00005 0.00000 -0.00033 -0.00003 0.00020 0.00009 0.00002 0.00005 0.00008 0.00014 -0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 0.00007 0.00010 0.00003 -0.00012 -0.00010 0.00001 0.00008 0.00004 -0.00002 -0.00002 -0.00221 -0.00206 0.00026 0.00041 0.00320 0.00332 0.00315 0.00079 0.00091 0.00074 0.00160 0.00153 0.00154 0.00398 0.00391 0.00392 -0.00005 -0.00027 -0.00021 -0.00042 0.00015 -0.00012 0.00035 0.00009 -0.00017 -0.00009 0.00010 0.00018 -0.00011 -0.00009 -0.00018 -0.00016 -0.00002 0.00037 0.00004 -0.00014 0.00028 -0.00002 0.00003 -0.00001 0.00019 0.00003 0.00020 0.00000 -0.00012 0.00003 0.00018 0.00014 -0.00008 0.00015 0.00041 -0.00016 -0.00007 0.00061 -0.00029 0.00015 0.00014 -0.00017 -0.00019 0.00028 0.00009 -0.00012 0.00013 -0.00007 0.00016 -0.00016 -0.00019 0.00043 -0.00017 -0.00023 0.00014 0.00008 0.00025 0.00014 -0.00039 -0.00004 0.00011 -0.00007 0.00029 0.00008 -0.00038 -0.00300 -0.00347 0.00082 0.00036 0.00653 0.00666 0.00645 0.00283 0.00296 0.00275 0.00093 0.00111 0.00132 0.00457 0.00475 0.00497 -0.00043 -0.00066 0.00005 -0.00018 0.00015 0.00003 0.00037 0.00025 0.00006 0.00015 0.00018 0.00026 -0.00009 -0.00021 -0.00016 -0.00029 2.40174 2.60109 2.77876 2.77771 2.62720 2.07393 2.09504 2.08301 2.09056 2.08173 2.09023 2.09531 2.71509 2.07211 2.61939 2.08623 2.75071 2.07438 2.12459 2.11931 2.09894 2.05891 2.20850 2.00086 2.07380 1.94733 1.91685 1.93282 1.88761 1.88978 1.88781 1.91234 1.92903 1.94732 1.89150 1.89462 1.88778 2.12503 2.10259 2.05555 2.19728 2.04021 2.04569 2.11638 2.11757 2.04924 2.18950 2.09833 1.99535 -3.03261 0.11707 -0.01116 3.13852 1.90527 -0.18762 -2.27154 -1.11885 3.07145 0.98753 3.03077 0.94751 -1.15375 -0.22687 -2.31013 1.87179 -3.11517 0.03125 0.01803 -3.11873 -3.14000 -0.00016 -0.00312 3.13672 3.13844 -0.00353 -0.00140 3.13982 -3.14124 0.00018 0.00072 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000024 0.009100 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.267194e-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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 3 4 5 6 10 11 12 13 14 15 16 7 17 8 18 9 19 20 1.271 1.3762 1.4704 1.47 1.3901 1.0975 1.1086 1.1023 1.1062 1.1016 1.106 1.1088 1.4368 1.0965 1.386 1.1039 1.4557 1.0976 1.1241 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 4 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 7 6 6 8 7 7 9 1 1 8 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 5 6 10 10 11 12 13 12 13 13 14 15 16 15 16 16 7 17 17 8 18 18 9 19 19 8 20 20 121.4368 120.2643 117.9315 126.5542 114.6319 118.8121 111.5839 109.8387 110.7267 108.1472 108.2831 108.1564 109.5731 110.5164 111.5824 108.3857 108.529 108.1719 121.7685 120.4614 117.7696 125.8807 116.8875 117.2317 121.2621 121.321 117.4169 125.4324 120.2208 114.3467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 10 10 3 3 17 17 6 6 18 18 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 10 6 10 11 12 13 11 12 13 14 15 16 14 15 16 7 17 7 17 8 18 8 18 9 19 9 19 1 20 1 -173.5837 6.9061 -0.6865 179.8033 108.7897 -11.1314 -130.5191 -64.2675 175.8115 56.4237 173.5971 54.225 -66.1809 -13.2609 -132.633 106.961 -178.4618 1.8284 1.0301 -178.6797 -179.9172 -0.0108 -0.2 179.7065 179.8157 -0.2108 -0.0905 179.883 -179.9748 0.0224 0.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.215250 0.000000 5.983924 1.357913 0.000000 8.428326 1.452554 2.446830 0.000000 7.576655 1.452552 2.447075 2.476237 0.000000 4.803689 2.418453 1.339300 3.722687 2.936251 0.000000 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0.05594 0.18017 0.20880 1.21023 0.94120 0.06283 0.10120 -0.01055 0.02843 0.00754 -0.00223 -0.00299 -0.00140 -0.00569 -0.00746 0.00327 -0.00126 -0.00004 0.00007 0.00220 0.00003 0.00044 -0.00034 0.00170 0.00235 0.00001 0.01617 -0.00329 -0.01127 -0.01304 0.00008 -0.01060 0.00151 0.02369 -0.04861 0.04380 0.02229 -0.00032 0.01375 0.02277 -0.00260 -0.01035 0.02072 0.11753 -0.00687 -0.09787 -0.08230 0.00224 0.00031 0.02482 0.00098 0.00266 -0.00691 -0.00654 0.02764 -0.03746 -0.16654 -0.36795 0.05080 0.03230 0.52881 0.28421 -0.03875 -0.30287 0.09050 -0.15184 -0.24934 -0.00209 0.58182 -0.24169 0.33030 0.37848 -0.29529 -0.57160 1.74546 0.86008 -0.51251 -0.22057 0.61951 -0.21043 -0.40620 -0.37661 1.29257 -0.09595 -1.10813 -2.10747 1.24635 -0.95756 -0.84279 -2.23657 0.13000 -0.46730 -0.33467 2.01005 1.22109 0.75174 -0.65171 0.07310 0.80889 -0.03401 0.31837 -0.49146 0.52380 0.24168 0.79693 0.32398 0.73950 -0.30273 0.29936 0.15469 0.31379 -0.97621 -0.03027 -0.80801 -0.83061 -3.89365 -2.64803 -0.75266 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0.00944 0.00132 -0.00212 0.00070 0.00143 0.01982 0.00117 -0.00002 0.00158 0.00008 0.00083 0.00012 0.00154 0.00120 -0.00014 -0.01877 -0.00345 -0.00607 0.00352 -0.00009 0.00856 0.02401 -0.00951 0.06420 -0.02846 -0.03815 -0.00240 0.03868 0.01620 -0.00009 -0.01841 0.00196 0.03099 -0.00381 -0.15348 0.02763 0.00086 -0.00124 0.31151 -0.00457 0.00149 -0.00329 -0.00008 -0.07832 -0.01469 -0.01755 0.35254 -0.19796 0.24439 -0.58711 -0.31619 0.28702 -0.02266 0.03698 0.35332 -0.14313 0.26061 0.69408 -0.20466 0.03562 -0.34403 0.33694 0.00605 -0.08548 -0.38489 1.53570 -0.84116 -0.68932 0.64911 0.40295 -0.37628 0.33957 -0.19453 -1.28191 -2.04071 -0.11656 -0.16698 -0.51784 -1.41622 -0.65998 -0.33519 0.34480 0.02595 0.08342 -0.20562 -0.34862 0.09121 1.52287 0.23930 -1.17018 -0.50941 1.00677 0.49915 -0.14872 -0.35064 0.41608 -0.43998 0.32609 0.08617 0.67699 -1.47835 -1.91605 1.92588 -0.53849 -0.15757 -1.09843 0.23409 -0.08820 -1.71200 -0.10289 -0.02379 0.00743 -0.02994 -0.00359 0.05416 0.02708 0.00227 -0.12921 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 H 1S 2S 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 20 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 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 H 1S|2S|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|20 H 1S|2S 1.13247 0.85923 0.97489 0.83964 1.15788 1.27669 0.95761 0.26677 0.38679 0.35632 1.15906 0.83126 0.81819 0.64536 0.96391 0.94790 1.20303 0.05013 0.03011 0.41669 1.17437 0.81419 0.76850 0.37730 0.88065 0.95160 0.78754 -0.00093 0.14579 0.22754 1.17423 0.81438 0.73683 0.68841 0.85016 0.89505 0.96145 0.12709 0.17353 0.21097 1.17420 0.81440 0.73465 0.69896 0.95905 0.79025 0.96326 0.22176 0.08101 0.22269 1.17424 0.81417 0.74712 0.45509 0.90979 0.92479 0.84096 0.00943 0.09051 0.27219 1.17445 0.81398 0.76772 0.47326 0.94061 0.93919 0.72533 0.02562 0.07642 0.24033 1.17436 0.81410 0.75677 0.48895 0.91781 0.93000 0.79091 0.02098 0.14093 0.24832 1.17459 0.81402 0.79790 0.44285 0.88557 0.94358 0.68655 0.08255 0.14266 0.18136 0.52242 0.24278 0.51646 0.24684 0.51462 0.24704 0.51511 0.25180 0.51432 0.25625 0.51423 0.23885 0.51363 0.23881 0.51978 0.24017 0.52052 0.25706 0.51680 0.22330 0.52146 0.32499 9.1537 -1.0241 -0.2539 9.2143 -69.0840 -47.7850 -57.4726 4.4212 -0.0779 0.5467 -10.9701 10.3289 0.6413 4.4212 -0.0779 0.5467 186.4141 -2.0504 -0.3047 -2.2946 -18.1174 -0.5695 -8.4555 0.6583 1.0107 -0.8059 -3250.7676 -249.2216 -73.4362 69.9518 12.6709 -6.8416 -1.2709 -1.8322 -1.2336 -460.4478 -465.0681 -55.8222 -0.0148 2.9168 -2.3155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.386944 0.000000 6.127752 1.376237 0.000000 8.605173 1.470437 2.483372 0.000000 7.747537 1.469978 2.468612 2.519522 0.000000 4.932225 2.470887 1.390110 3.799037 2.949022 0.000000 3.661742 3.770013 2.469827 4.944388 4.385221 1.436829 0.000000 2.424745 4.979771 3.768166 6.248137 5.337062 2.513956 1.386029 0.000000 1.270956 6.243337 4.942493 7.405318 6.737739 3.834372 2.476703 1.455653 0.000000 6.255953 2.087476 1.097491 2.616714 3.430532 2.146488 2.688174 4.073887 5.003752 0.000000 9.153004 2.142568 3.156074 1.108628 2.859273 4.380866 5.538569 6.804553 7.972221 3.313997 0.000000 8.473776 2.115981 2.574903 1.102290 3.444474 3.964511 4.857048 6.228162 7.227637 2.227845 1.790342 0.000000 9.348382 2.130050 3.268430 1.106173 2.788520 4.516133 5.706816 6.979500 8.164785 3.452282 1.795023 1.788456 0.000000 8.842395 2.111707 3.369954 2.555366 1.101591 4.023483 5.454297 6.431825 7.827604 4.197120 2.738073 3.622821 2.463564 0.000000 7.365214 2.126889 2.748631 3.326813 1.105995 2.857165 4.226065 5.015307 6.432938 3.769934 3.866762 4.134839 3.434156 1.790334 0.000000 7.581312 2.142275 2.845775 3.181173 1.108795 3.035768 4.416134 5.227030 6.641749 3.840195 3.208074 4.072012 3.654364 1.794223 1.793754 0.000000 5.128923 2.770489 2.163370 4.225487 2.658939 1.096496 2.175975 2.764285 4.211128 3.124178 4.718097 4.633676 4.831523 3.748401 2.356957 2.559685 0.000000 3.930256 4.051205 2.675222 4.973945 4.964039 2.172033 1.103912 2.130721 2.659594 2.421288 5.594481 4.641914 5.772438 5.969966 4.928152 5.095099 3.131880 0.000000 2.698596 5.215172 4.187196 6.596596 5.266012 2.807895 2.169698 1.097638 2.189787 4.724733 7.108631 6.748063 7.269480 6.348743 4.827225 5.047921 2.609131 3.121491 0.000000 2.077745 6.306643 4.942227 7.305896 7.026988 4.079875 2.643231 2.175217 1.124067 4.754266 7.892101 6.964129 8.090799 8.089346 6.822643 7.017411 4.702910 2.337447 3.141959 0.000000 6.9521159 0.4630983 0.4367068 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2707 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.41D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.518860110958 -402.491664901250 0.027195209708 -402.654263923964 -0.162599022714 -402.661563614053 -0.007299690089 -402.725839042685 -0.064275428632 -402.729715534288 -0.003876491603 -402.730086141017 -0.000370606729 -402.730230799102 -0.000144658085 -402.730239702657 -0.000008903555 -402.730310286978 -0.000070584321 -402.730310034957 0.000000252021 -402.730310375415 -0.000000340458 -402.730310404069 -0.000000028654 -402.730310414409 -0.000000010341 -402.730310415492 -0.000000001082 -402.730310415531 -0.000000000039 -402.730310415532 -0.000000000001 -402.730310415539 -0.000000000007 -402.730310416 18 4.013591555881e+02 -1.739606636728e+03 5.348290298397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038114. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60133413e+00 -4.02897852e-01 -9.98916641e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.059982477 0.023719812 0.001726405 0.015714037 0.005545361 0.004079344 0.024723850 -0.027744738 0.000832827 0.002898517 -0.005513116 -0.001391792 0.000721133 0.006054912 0.001985076 -0.038687325 0.016886868 -0.001295596 0.046721676 -0.002721366 0.000527018 -0.042616366 -0.006387191 -0.001083814 0.051196975 0.003619145 0.001040509 -0.002696176 -0.007991748 0.000403778 0.006469313 -0.003590595 -0.008591077 -0.003182580 -0.004088894 0.001418588 0.003526641 0.002892795 0.002844022 0.004277896 -0.002815181 0.000603974 -0.004584441 0.005018146 0.004340761 -0.004800112 0.004766448 -0.006068311 0.000111459 0.007096866 0.000179480 -0.001927481 -0.009557479 -0.000955894 -0.001226845 0.007731610 0.000695061 0.003342309 -0.012921655 -0.001290361 0.059982477 0.015921048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.742640140478 -402.742668513887 -0.000028373410 -402.742661125563 0.000007388324 -402.742668825161 -0.000007699597 -402.742669202660 -0.000000377500 -402.742669212652 -0.000000009992 -402.742669213666 -0.000000001013 -402.742669213931 -0.000000000266 -402.742669213936 -0.000000000005 -402.742669213935 0.000000000001 -402.742669214 10 4.007150920215e+02 -1.726484534489e+03 5.286269786980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036729. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -18.720372 -14.058513 -9.959240 -9.956354 -9.951018 -9.947977 -9.918490 -9.904852 -9.887445 -0.906126 -0.896790 -0.739216 -0.692238 -0.686619 -0.630425 -0.554185 -0.516233 -0.496210 -0.472193 -0.451551 -0.441322 -0.399276 -0.391240 -0.386849 -0.376164 -0.370092 -0.349713 -0.321485 -0.320646 -0.316586 -0.302486 -0.249266 -0.172447 -0.169459 -0.079185 0.001410 0.042333 0.045980 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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 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 H 1S|2S|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|20 H 1S|2S 1.13256 0.85916 0.97725 0.86194 1.10608 1.29218 0.95832 0.27008 0.41880 0.36879 1.15912 0.83123 0.81907 0.66629 0.95631 0.94294 1.18689 0.05985 0.04225 0.41437 1.17445 0.81424 0.76990 0.41023 0.85878 0.94313 0.77147 0.00740 0.14291 0.23507 1.17427 0.81441 0.73643 0.69642 0.84729 0.88203 0.95500 0.12344 0.16762 0.21321 1.17425 0.81441 0.73418 0.70972 0.95691 0.77590 0.95875 0.22099 0.07710 0.22338 1.17429 0.81422 0.74742 0.47416 0.89560 0.91750 0.83367 0.00543 0.08903 0.28248 1.17449 0.81402 0.76645 0.49887 0.93104 0.93021 0.71492 0.01736 0.06045 0.24740 1.17439 0.81414 0.75585 0.48908 0.90517 0.92378 0.78819 0.02027 0.14119 0.25873 1.17463 0.81407 0.79391 0.44408 0.87469 0.93475 0.68119 0.07306 0.14538 0.19590 0.51639 0.25057 0.51006 0.25261 0.51184 0.25661 0.51096 0.25230 0.51215 0.25633 0.50911 0.24025 0.50832 0.24545 0.51469 0.24446 0.51374 0.28289 0.51146 0.24078 0.51285 0.34791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.245159 -0.078312 -0.127581 -0.610136 -0.645592 -0.233794 -0.155220 -0.270795 -0.131664 0.233040 0.237330 0.231545 0.236738 0.231517 0.250640 0.246233 0.240844 0.203369 0.247763 0.139236 0.00000 4.08238947e+00 -3.45036556e-01 -3.65934366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3764 -0.8770 -0.0930 10.4138 -72.2534 -47.4708 -57.9952 3.3198 -0.6073 -0.1731 -13.0136 11.7690 1.2446 3.3198 -0.6073 -0.1731 219.2834 -1.8699 1.3167 -0.1071 -15.3980 0.5733 -6.3107 1.0503 0.9790 0.4732 -3468.8665 -250.4903 -74.2435 42.5339 5.2760 -10.4401 -0.9205 4.4688 -0.2366 -477.2082 -481.5158 -57.7352 1.3077 2.9354 -1.7364 0 -402.7426692 2.262E-9 4.649E-5 -9.6752917,8.7499744,0.9253173,2.4682136,-0.4515437,-0.1287087 C01 [X(C7H11N1O1)] 4.0823895 -0.3450366 -0.0365934 @ -0.000002419 -0.000013586 0.000010878 0.000099949 0.000102464 -0.000173978 -0.000011227 -0.000116741 0.000037852 -0.000012501 -0.000055807 0.000083677 -0.000011582 -0.000038483 -0.000003757 -0.000087677 0.000062324 -0.000008739 0.000116163 0.000020962 0.000007358 -0.000086285 -0.000036546 0.000008597 0.000035171 0.000068923 -0.000025984 -0.000001547 0.000020653 -0.000015154 0.000001471 0.000024285 0.000008038 -0.000011332 0.000016484 -0.000012506 0.000012848 -0.000006437 0.000011656 -0.000005652 -0.000004579 -0.000016614 0.000006328 0.000016872 0.000040996 -0.000037678 -0.000003893 0.000032600 0.000009597 -0.000011271 0.000018014 -0.000027058 -0.000012506 -0.000006831 0.000006220 0.000007736 -0.000000164 0.000007209 -0.000040856 0.000004060 114.081 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000138320 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4421.inp" -scrdir="/scratch/" chk=000138320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000046 0.152338 0.038673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 394.3997918969 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.386945 0.000000 6.127752 1.376238 0.000000 8.605173 1.470436 2.483372 0.000000 7.747537 1.469978 2.468612 2.519522 0.000000 4.932225 2.470887 1.390110 3.799037 2.949022 0.000000 3.661742 3.770013 2.469827 4.944388 4.385221 1.436829 0.000000 2.424745 4.979771 3.768166 6.248137 5.337062 2.513955 1.386028 0.000000 1.270957 6.243337 4.942493 7.405318 6.737739 3.834371 2.476703 1.455653 0.000000 6.255953 2.087476 1.097491 2.616715 3.430533 2.146488 2.688174 4.073887 5.003751 0.000000 9.153004 2.142568 3.156074 1.108628 2.859274 4.380866 5.538569 6.804553 7.972220 3.313997 0.000000 8.473776 2.115981 2.574903 1.102290 3.444474 3.964511 4.857049 6.228162 7.227638 2.227846 1.790342 0.000000 9.348382 2.130049 3.268429 1.106173 2.788520 4.516134 5.706816 6.979500 8.164784 3.452282 1.795024 1.788455 0.000000 8.842395 2.111706 3.369954 2.555366 1.101590 4.023483 5.454297 6.431825 7.827604 4.197120 2.738073 3.622821 2.463564 0.000000 7.365214 2.126889 2.748631 3.326813 1.105995 2.857166 4.226066 5.015307 6.432938 3.769934 3.866761 4.134839 3.434156 1.790333 0.000000 7.581313 2.142275 2.845775 3.181172 1.108794 3.035769 4.416135 5.227030 6.641749 3.840194 3.208073 4.072011 3.654364 1.794222 1.793754 0.000000 5.128923 2.770489 2.163369 4.225487 2.658939 1.096496 2.175975 2.764285 4.211128 3.124177 4.718097 4.633676 4.831522 3.748400 2.356957 2.559686 0.000000 3.930256 4.051205 2.675221 4.973944 4.964038 2.172032 1.103912 2.130721 2.659594 2.421287 5.594480 4.641914 5.772437 5.969965 4.928152 5.095098 3.131880 0.000000 2.698596 5.215173 4.187196 6.596596 5.266012 2.807894 2.169697 1.097637 2.189787 4.724732 7.108631 6.748063 7.269479 6.348743 4.827225 5.047921 2.609131 3.121490 0.000000 2.077745 6.306643 4.942226 7.305896 7.026988 4.079875 2.643231 2.175217 1.124067 4.754265 7.892101 6.964129 8.090799 8.089346 6.822643 7.017411 4.702910 2.337448 3.141958 0.000000 C7H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,7,6,8,3,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20O1NC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s7;s1s8;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 6.9521159 0.4630983 0.4367068 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= 2926 NPrTT= 14757 LenC2= 2707 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.41D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.530423116367 -402.036911942168 0.493511174199 -402.458949757087 -0.422037814919 -402.677198513640 -0.218248756553 -402.710704127882 -0.033505614242 -402.738769461832 -0.028065333950 -402.742178555354 -0.003409093522 -402.742531826424 -0.000353271070 -402.742589910654 -0.000058084231 -402.742594520292 -0.000004609638 -402.742667773905 -0.000073253612 -402.742667158577 0.000000615327 -402.742667912033 -0.000000753456 -402.742667908653 0.000000003380 -402.742667926982 -0.000000018329 -402.742667928624 -0.000000001642 -402.742667928755 -0.000000000131 -402.742667928783 -0.000000000028 -402.742667928785 -0.000000000002 -402.742667929 19 4.007150995871e+02 -1.726484544774e+03 5.286269853612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036917. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21030372. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.39D+03 3.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 4.10D+02 3.97D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.71D+00 1.73D-01. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 4.02D-04 2.96D-03. 31 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 1.97D-08 1.40D-05. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 1.35D-12 2.01D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.047 5.884 75.359 -0.139 0.888 46.440 600.393 50.667 127.954 3.544 2.350 68.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.700S 2017-07-12T16:10:08.000+02:00 -18.72037 -14.05851 -9.95924 -9.95635 -9.95102 -9.94798 -9.91849 -9.90485 -9.88745 -0.90613 -0.89679 -0.73922 -0.69224 -0.68662 -0.63042 -0.55419 -0.51623 -0.49621 -0.47219 -0.45155 -0.44132 -0.39928 -0.39124 -0.38685 -0.37616 -0.37009 -0.34971 -0.32148 -0.32065 -0.31659 -0.30249 -0.24927 -0.17245 -0.16946 -0.07919 0.00141 0.04233 0.04598 0.06618 0.07132 0.08850 0.11444 0.12122 0.12662 0.13183 0.14186 0.14581 0.16166 0.17139 0.18691 0.19468 0.20133 0.21499 0.25976 0.26255 0.27638 0.27972 0.29823 0.30250 0.30883 0.31895 0.32657 0.33454 0.34316 0.37513 0.38393 0.39195 0.40934 0.42747 0.43659 0.45761 0.46791 0.47773 0.50889 0.53550 0.56298 0.60998 0.61806 0.65777 0.70580 0.74634 0.77215 0.82748 0.83352 0.84447 0.85685 0.88078 0.91430 0.94485 0.95615 1.00723 1.03205 1.05016 1.07013 1.08397 1.15616 1.19439 1.22563 1.28422 1.32925 1.35639 1.48621 1.69479 22.31284 22.46943 22.49712 22.53467 22.53897 22.67913 22.75071 31.47831 41.56543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.245159 -0.078316 -0.127570 -0.610132 -0.645593 -0.233790 -0.155224 -0.270796 -0.131663 0.233037 0.237328 0.231544 0.236737 0.231516 0.250641 0.246232 0.240841 0.203370 0.247764 0.139236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.245159 -0.078316 0.105467 0.095476 0.082795 0.007050 0.048145 -0.023031 0.007572 0.00000 -4.08043117e+00 -3.69075844e-01 1.61589709e-02 2.33046628e+02 5.88375677e+00 7.53589718e+01 -1.39344476e-01 8.87924704e-01 4.64400709e+01 -4.3671 -0.0006 -0.0004 -0.0003 4.9082 18.7438 55.0527 72.8121 80.4264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8487 72.8022 80.4217 124.3386 152.0967 176.2934 215.8997 252.8273 291.6996 324.5964 389.7757 420.4930 442.0316 568.6232 603.7998 821.6124 849.7532 870.8015 909.5308 954.9809 1000.4171 1059.9801 1091.9630 1093.5067 1129.6394 1152.4750 1190.8958 1197.4599 1258.4088 1272.4823 1290.8997 1349.0871 1375.7769 1394.9938 1434.8347 1450.3613 1462.2700 1470.9841 1490.0326 1494.0510 1575.1210 1619.7214 1654.1455 2825.3968 2956.6659 2963.1154 3036.2177 3039.3209 3056.3380 3096.7566 3105.3176 3120.0447 3126.0030 3133.8040 2.0017 2.4934 4.4821 1.3590 1.3732 2.3865 3.6477 3.0419 4.3583 1.9037 3.6314 2.9132 2.8642 3.4234 4.1619 1.4649 3.8450 1.8556 1.1788 1.5929 1.1795 1.4839 1.5309 1.3947 1.3680 2.9227 1.7632 1.8047 1.7121 1.6837 1.5877 1.5906 1.5220 2.1781 1.1431 1.2215 1.0465 1.0419 1.0668 1.1352 5.6037 4.7876 5.2102 1.0831 1.0373 1.0389 1.0991 1.0984 1.0887 1.0986 1.0984 1.0935 1.0916 1.0875 0.0035 0.0078 0.0171 0.0124 0.0187 0.0437 0.1002 0.1146 0.2185 0.1182 0.3251 0.3035 0.3297 0.6522 0.8940 0.5826 1.6358 0.8290 0.5746 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