Gaussian 09 GINC-KIMIK2019 CBGUSER 000055289 EM64L-G09RevD.01 25-May-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:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6142.inp" -scrdir="/scratch/" chk=000055289.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 000055289 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 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 5 19 6 6 13 7 13 8 9 10 11 12 11 14 12 15 16 17 18 1.4195 0.9728 1.2548 1.2549 1.2247 1.3951 1.3882 1.4198 1.3946 1.395 1.3949 1.3949 1.3948 1.0852 1.3949 1.0871 1.0872 1.087 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 7 2 2 3 5 5 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 4 4 5 1 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 19 7 13 13 3 8 8 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 5 18 18 100.027 124.0365 111.9402 124.0233 122.0072 118.9971 118.9958 120.0015 119.9995 119.999 120.0028 119.9997 119.9975 120.0037 122.6183 117.3174 120.0046 120.997 118.9979 120.0049 121.9827 118.0097 119.9903 122.023 117.9866 128.7816 120.0264 111.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 1 1 13 13 1 1 7 7 2 2 3 3 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 14 14 7 7 15 15 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 7 13 9 10 9 10 4 18 4 18 11 12 11 12 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 17 -84.9878 95.0102 150.001 -30.0446 -29.9968 149.9576 -179.8448 0.0793 0.1533 -179.9226 -0.0074 -179.9356 179.9772 0.0489 179.9649 -2.9441 0.0105 177.1015 -179.9524 -0.2142 0.002 179.7402 -179.917 0.6895 0.0112 -179.3822 179.9295 0.0061 0.0013 -179.9221 -0.0171 179.4002 -177.2595 2.1578 -0.0079 179.9186 -179.7513 0.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 21612 LenC2= 3752 LenP2D= 13321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.01087 0.01245 0.01432 0.01882 0.01939 0.02052 0.02128 0.02155 0.02156 0.02158 0.02174 0.02180 0.02217 0.07589 0.09652 0.15354 0.15934 0.15992 0.15999 0.16020 0.19661 0.22037 0.22083 0.23208 0.23371 0.24617 0.24908 0.25007 0.25076 0.25435 0.33341 0.35020 0.35143 0.35161 0.35434 0.39692 0.41046 0.42428 0.43216 0.43829 0.46370 0.46460 0.46816 0.47293 0.48869 0.51112 0.52700 0.79824 0.81457 0.92613 RFO step: Lambda=-1.43319038D-06. 1 2 3 0.00165497 0.00000346 0.00000000 0.00000330 0.00000288 0.00000288 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 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 2.74660 1.88918 2.44168 2.44310 2.37160 2.69132 2.65895 2.79352 2.69558 2.68848 2.66945 2.66799 2.65405 2.06149 2.65370 2.06347 2.06572 2.06543 2.09662 1.83839 2.03214 1.97094 2.26044 2.16478 2.05994 2.05847 2.10149 2.08052 2.10113 2.08348 2.07978 2.11992 2.08276 2.09352 2.10685 2.09332 2.09058 2.09886 2.08889 2.08422 2.11008 2.08026 2.08537 2.11752 2.17959 2.18220 1.92139 -1.50741 1.82548 3.09382 -0.03781 -0.27675 2.87480 3.06456 -0.08077 0.14548 -2.99985 0.00628 -3.13254 -3.13218 0.01219 -3.12201 0.03063 0.00951 -3.12104 3.11892 -0.05394 -0.01272 3.09761 3.13408 -0.00579 -0.01035 3.13297 -3.13727 0.01284 0.00716 -3.12592 0.00190 -3.14144 3.13236 -0.01098 0.00439 3.13730 -3.10579 0.02712 -0.00013 0.00009 0.00029 0.00030 0.00025 0.00026 -0.00020 0.00003 0.00000 0.00009 -0.00014 -0.00006 -0.00003 -0.00009 -0.00014 -0.00002 -0.00002 -0.00002 -0.00008 0.00015 -0.00018 -0.00009 0.00028 -0.00005 0.00002 0.00003 0.00028 -0.00023 -0.00006 -0.00003 -0.00008 0.00011 0.00004 -0.00004 0.00000 0.00001 -0.00007 0.00007 -0.00007 -0.00004 0.00012 -0.00003 -0.00005 0.00009 0.00016 -0.00007 -0.00009 0.00008 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00001 -0.00010 0.00010 0.00010 -0.00010 -0.00010 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00004 0.00002 0.00002 0.00003 0.00015 -0.00005 0.00002 0.00013 0.00001 -0.00015 -0.00015 -0.00009 -0.00015 -0.00009 -0.00008 -0.00001 -0.00001 -0.00015 0.00059 -0.00019 -0.00051 0.00062 -0.00007 0.00007 -0.00001 0.00038 -0.00024 -0.00014 -0.00001 -0.00008 0.00009 0.00006 -0.00015 0.00009 0.00006 -0.00007 0.00001 -0.00004 -0.00011 0.00015 -0.00002 -0.00010 0.00013 0.00032 -0.00008 -0.00026 -0.00033 -0.00019 0.00219 0.00261 0.00182 0.00224 0.00064 -0.00021 0.00095 0.00011 0.00067 0.00065 -0.00046 -0.00048 0.00074 0.00068 0.00031 0.00025 -0.00034 -0.00047 0.00008 -0.00005 0.00025 -0.00008 0.00028 -0.00006 0.00014 -0.00011 0.00012 -0.00013 -0.00049 -0.00015 -0.00043 -0.00009 -0.00029 -0.00004 -0.00016 0.00009 -0.00051 0.00016 0.00034 0.00035 0.00020 0.00022 -0.00040 0.00000 -0.00015 0.00023 -0.00009 0.00007 0.00003 0.00001 -0.00016 0.00004 -0.00003 -0.00003 -0.00003 0.00009 -0.00015 0.00068 0.00030 -0.00008 -0.00002 0.00010 0.00032 -0.00028 -0.00004 -0.00009 -0.00014 0.00023 0.00014 -0.00011 -0.00003 -0.00001 -0.00026 0.00028 -0.00023 -0.00016 0.00038 -0.00010 -0.00017 0.00027 -0.00001 0.00005 -0.00005 0.00343 -0.00056 -0.00249 -0.00291 0.00233 0.00190 -0.00033 -0.00006 -0.00492 -0.00465 0.00023 0.00024 -0.00069 -0.00067 -0.00075 -0.00094 -0.00032 -0.00051 0.00059 0.00117 0.00016 0.00074 -0.00007 0.00094 -0.00008 0.00092 -0.00010 0.00033 -0.00008 0.00035 0.00028 -0.00074 0.00047 -0.00055 0.00004 -0.00040 -0.00054 -0.00097 -0.00038 0.00020 0.00036 0.00038 0.00023 0.00038 -0.00045 0.00002 -0.00002 0.00025 -0.00024 -0.00008 -0.00006 -0.00015 -0.00025 -0.00004 -0.00004 -0.00004 -0.00018 0.00068 -0.00033 0.00017 0.00093 -0.00015 0.00005 0.00010 0.00070 -0.00052 -0.00018 -0.00011 -0.00022 0.00033 0.00020 -0.00026 0.00006 0.00005 -0.00033 0.00029 -0.00027 -0.00027 0.00053 -0.00013 -0.00027 0.00040 0.00032 -0.00002 -0.00030 0.00309 -0.00074 -0.00030 -0.00031 0.00415 0.00415 0.00030 -0.00027 -0.00397 -0.00454 0.00090 0.00089 -0.00115 -0.00115 -0.00001 -0.00026 -0.00001 -0.00026 0.00025 0.00070 0.00024 0.00070 0.00019 0.00085 0.00019 0.00086 0.00005 0.00022 0.00004 0.00021 -0.00021 -0.00089 0.00004 -0.00063 -0.00026 -0.00043 -0.00070 -0.00088 2.74622 1.88938 2.44205 2.44348 2.37183 2.69169 2.65850 2.79354 2.69556 2.68872 2.66920 2.66791 2.65399 2.06135 2.65344 2.06342 2.06568 2.06539 2.09644 1.83907 2.03181 1.97111 2.26137 2.16463 2.05999 2.05857 2.10219 2.08000 2.10095 2.08337 2.07956 2.12025 2.08296 2.09326 2.10691 2.09337 2.09025 2.09915 2.08862 2.08395 2.11061 2.08014 2.08510 2.11791 2.17991 2.18218 1.92109 -1.50431 1.82474 3.09351 -0.03812 -0.27260 2.87895 3.06487 -0.08105 0.14152 -3.00439 0.00717 -3.13165 -3.13333 0.01103 -3.12201 0.03037 0.00950 -3.12130 3.11916 -0.05323 -0.01248 3.09831 3.13427 -0.00493 -0.01015 3.13383 -3.13722 0.01306 0.00720 -3.12570 0.00169 3.14085 3.13240 -0.01162 0.00413 3.13687 -3.10649 0.02624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000102 0.007163 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.573927e-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 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 5 19 6 6 13 7 13 8 9 10 11 12 11 14 12 15 16 17 18 1.4534 0.9997 1.2921 1.2928 1.255 1.4242 1.4071 1.4783 1.4264 1.4227 1.4126 1.4118 1.4045 1.0909 1.4043 1.0919 1.0931 1.093 1.1095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 5 1 1 7 2 2 3 5 5 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 4 4 5 1 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 19 7 13 13 3 8 8 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 5 18 18 105.332 116.4331 112.9266 129.5139 124.0327 118.0256 117.9414 120.4066 119.2052 120.3857 119.3744 119.1628 121.4626 119.3331 119.95 120.7138 119.9383 119.7812 120.256 119.6846 119.4168 120.8985 119.1904 119.4831 121.3247 124.8811 125.031 110.0875 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 1 1 13 13 1 1 7 7 2 2 3 3 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 14 14 7 7 15 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 7 13 9 10 9 10 4 18 4 18 11 12 11 12 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 -86.368 104.5922 177.2627 -2.1666 -15.8565 164.7141 175.5864 -4.628 8.3355 -171.8789 0.3596 -179.4815 -179.4607 0.6983 -178.8778 1.7549 0.5448 -178.8225 178.7007 -3.0904 -0.7288 177.4801 179.5698 -0.3315 -0.5929 179.5058 -179.7524 0.7356 0.41 -179.102 0.1086 180.0085 179.471 -0.6292 0.2515 179.7542 -177.9488 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 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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 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 1.13252 0.85917 0.96888 0.93866 1.26948 1.04910 1.06964 0.46100 0.34545 0.26267 1.13267 0.85889 0.98536 0.92043 1.30135 0.97657 1.04311 0.40321 0.22306 0.35710 1.13267 0.85889 0.98512 0.92042 1.22823 1.05441 1.03879 0.36337 0.26743 0.35489 1.13250 0.85920 0.97677 0.84662 1.32375 1.05999 1.00649 0.42032 0.22239 0.35027 1.15921 0.83095 0.83326 0.69855 0.97319 0.88497 1.19719 0.08541 0.08874 0.42090 1.15952 0.83050 0.89782 0.58210 1.02803 0.96348 0.98168 0.17220 0.06330 0.29169 1.17433 0.81402 0.77180 0.27519 0.82037 0.96914 0.81964 -0.10726 -0.17983 0.16307 1.17427 0.81398 0.77040 0.30187 0.80304 0.95902 0.86697 -0.06075 -0.21768 0.19227 1.17431 0.81405 0.75304 0.53809 0.93551 0.93322 0.77754 0.05797 0.10467 0.22424 1.17431 0.81406 0.75051 0.54723 0.92554 0.94041 0.77980 0.07430 0.14701 0.22081 1.17436 0.81401 0.75583 0.56304 0.93095 0.94604 0.75168 0.10423 0.13939 0.20255 1.17436 0.81404 0.75638 0.54959 0.94020 0.93569 0.75329 0.10267 0.11844 0.20548 1.17450 0.81418 0.80139 0.36140 0.94202 0.85287 0.74371 0.15988 0.08231 0.15369 0.51068 0.19703 0.51308 0.20591 0.50929 0.19580 0.50980 0.19685 0.51145 0.28984 0.49441 0.13365 -5.0486 -2.6861 -2.7541 6.3473 -91.6936 -76.2693 -70.5362 5.4439 8.3820 -0.5520 -12.1939 3.2304 8.9635 5.4439 8.3820 -0.5520 -112.5250 -11.4477 -3.2046 15.9960 -24.0264 -28.0499 -5.6684 -5.1106 -7.2121 0.0440 -3125.1379 -586.1630 -105.4294 42.5697 67.8431 18.1503 -12.0425 12.3225 14.3193 -683.1688 -443.7084 -111.6392 24.0190 27.6064 21.3631 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:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.367399 0.000000 6.942028 2.282692 0.000000 3.583452 7.012807 7.700623 0.000000 1.453437 6.417940 6.409603 2.361040 0.000000 6.471942 1.292082 1.292834 6.701430 5.705000 0.000000 2.446155 5.019798 5.018293 3.035645 1.424184 4.281116 0.000000 5.034661 2.376904 2.376489 5.332394 4.226822 1.478265 2.802866 0.000000 3.769311 4.183871 4.811601 2.934205 2.473756 3.784052 1.426441 2.435774 0.000000 2.766426 4.805096 4.177302 4.424926 2.455524 3.777594 1.422680 2.428820 2.472193 0.000000 4.887529 2.779758 3.652812 4.274818 3.748866 2.495863 2.443381 1.412610 1.404463 2.834112 0.000000 4.169506 3.650284 2.773548 5.407489 3.740921 2.492505 2.447472 1.411838 2.845104 1.404276 2.463868 0.000000 2.384449 7.231695 7.544543 1.254996 1.407055 6.701206 2.560886 5.245755 3.061500 3.795130 4.459838 4.993529 0.000000 4.145621 4.847473 5.782609 2.220526 2.706935 4.667765 2.185985 3.430676 1.090896 3.458171 2.174313 3.935879 2.760191 0.000000 2.373947 5.775029 4.838192 4.922826 2.676944 4.659907 2.181638 3.423155 3.458325 1.091939 3.925545 2.170152 4.057512 4.355820 0.000000 5.880959 2.437992 3.978651 4.723478 4.646696 2.695655 3.443723 2.169623 2.178123 3.926919 1.093130 3.444857 5.150534 2.523002 5.018325 0.000000 4.810603 3.974316 2.429920 6.448046 4.634496 2.691640 3.448132 2.169522 3.937721 2.182313 3.445283 1.092981 5.948425 5.028515 2.522839 4.332110 0.000000 2.374829 8.281428 8.447857 2.098689 2.069564 7.682334 3.437843 6.210772 4.133909 4.487827 5.523016 5.794532 1.109483 3.866533 4.506010 6.250166 6.667021 0.000000 0.999708 7.559790 7.070803 4.055930 1.969844 6.647028 2.816179 5.247372 4.096502 3.020456 5.155610 4.355434 2.893567 4.490083 2.590184 6.144406 4.937192 2.847784 0.000000 2.0248977 0.3973003 0.3333079 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= 137 137 137 137 137 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 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= 3738 LenP2D= 13224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.85D-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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.404721038800 -678.698722703999 0.705998334802 -677.028903542192 1.669819161807 -679.499222697569 -2.470319155377 -679.757208073126 -0.257985375557 -679.724326097189 0.032881975937 -679.755829676023 -0.031503578834 -679.771253500346 -0.015423824323 -679.773547460423 -0.002293960077 -679.773710197401 -0.000162736978 -679.773713240860 -0.000003043459 -679.773745972949 -0.000032732089 -679.773742196930 0.000003776019 -679.773746339279 -0.000004142349 -679.773746519428 -0.000000180149 -679.773746582503 -0.000000063075 -679.773746596351 -0.000000013848 -679.773746599279 -0.000000002927 -679.773746599383 -0.000000000104 -679.773746599394 -0.000000000011 -679.773746599392 0.000000000002 -679.773746599 21 6.778167572339e+02 -3.100980345189e+03 9.888067713813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. -1.98627803e+00 -1.05679627e+00 -1.08355013e+00 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 0.007410448 -0.016211257 0.012553823 0.014279833 0.049063115 -0.011199628 0.023103315 -0.045707282 0.011972057 0.019110360 0.041574735 0.012694455 -0.011292424 0.029723224 0.009039621 0.002098447 0.000188942 0.000108232 -0.001508140 -0.014106401 -0.000865700 -0.021175775 -0.001425718 0.000487982 0.006588135 0.019171029 -0.007982169 0.006897869 -0.014623953 0.002378664 -0.004806595 0.012757745 -0.002453018 -0.002548244 -0.017144149 0.003102503 -0.032570413 -0.022247375 -0.005525566 -0.005405224 0.001115656 0.001999796 -0.004203791 -0.002813446 0.000411030 0.006229535 0.001211020 -0.000290050 0.006848355 0.000020728 0.000607759 -0.003826567 -0.009102896 -0.001636952 -0.005229124 -0.011443716 -0.025402839 0.049063115 0.015595985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.794508754160 -679.794883461037 -0.000374706877 -679.794879044112 0.000004416925 -679.794885732619 -0.000006688506 -679.794886065521 -0.000000332902 -679.794995708397 -0.000109642877 -679.794991863560 0.000003844837 -679.794995872290 -0.000004008729 -679.794995967720 -0.000000095430 -679.794996020349 -0.000000052629 -679.794996030740 -0.000000010391 -679.794996030866 -0.000000000126 -679.794996030885 -0.000000000020 -679.794996030871 0.000000000015 -679.794996031 14 6.768778973835e+02 -3.074333735463e+03 9.761829877498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. (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 -18.862982 -18.801714 -18.801530 -18.787240 -14.213077 -14.132146 -10.038674 -10.001960 -9.982141 -9.950827 -9.948766 -9.948597 -9.943494 -1.110806 -1.055035 -0.988170 -0.955372 -0.862717 -0.819082 -0.750855 -0.720753 -0.677572 -0.607576 -0.594090 -0.558863 -0.541494 -0.500311 -0.487191 -0.470945 -0.460801 -0.455477 -0.431648 -0.428387 -0.416122 -0.403180 -0.394418 -0.377664 -0.365180 -0.345511 -0.317431 -0.303752 -0.273265 -0.265189 -0.259131 -0.248677 -0.240238 -0.238569 -0.141928 -0.085060 -0.076344 -0.052064 -0.036549 0.017251 0.052363 0.071409 0.080886 0.097478 0.122095 0.135053 0.137965 0.143910 0.160508 0.178389 0.185606 0.210217 0.218397 0.227255 0.242468 0.252568 0.254228 0.286371 0.296359 0.303934 0.309340 0.316409 0.323344 0.326015 0.353064 0.360514 0.371181 0.380078 0.394248 0.398742 0.417555 0.435577 0.449879 0.453085 0.465084 0.511943 0.526507 0.531886 0.535473 0.563047 0.581967 0.589437 0.595931 0.620763 0.627861 0.663719 0.669821 0.683088 0.696196 0.719660 0.733735 0.743228 0.765269 0.808620 0.820301 0.830215 0.874931 0.882372 0.896412 0.906594 0.945354 0.949236 1.019816 1.041677 1.085418 1.090729 1.190648 1.244282 1.307844 1.325113 1.408420 1.430514 1.533340 1.558224 1.634738 1.745942 22.226356 22.371573 22.515786 22.536115 22.583743 22.680461 22.732866 31.337449 31.427699 41.389595 41.446074 41.481491 41.554689 29.118541 29.116805 29.116926 29.117561 22.046830 22.046147 15.957076 15.956481 15.954542 15.954387 15.954402 15.954364 15.954297 2.494056 2.409150 2.664239 2.816940 2.162531 1.791928 1.899102 1.646009 1.899246 1.829457 1.782684 1.956505 1.371922 1.968559 1.908343 1.694101 1.825351 1.836150 1.366363 2.111520 1.263534 2.043348 1.862804 1.947942 1.317154 1.429387 2.354001 1.774015 1.837547 1.787966 2.384670 2.352300 2.557017 1.844748 2.426094 2.121060 1.418836 2.877482 2.053038 1.865697 2.471123 1.927274 2.208995 1.908993 1.551649 1.439962 1.786963 1.880138 2.341346 1.589685 1.681989 1.935270 1.981284 1.391032 2.309080 1.720194 1.854026 1.630368 1.556239 1.503516 1.518424 1.445448 1.825887 1.465237 2.197403 1.640460 1.738115 1.525752 2.483647 1.937525 2.122531 2.232835 1.918756 1.825643 3.194810 2.134461 2.416247 2.521909 2.285119 2.343365 3.326084 2.204455 2.633555 2.023876 2.531152 2.607384 2.553345 2.486040 2.527805 2.357982 2.321330 2.548827 2.651354 2.596194 2.372231 2.579943 2.644617 2.849679 2.833309 2.616992 2.814397 2.655205 3.056880 2.977412 2.824331 2.887381 2.604734 2.757357 3.352673 3.489518 3.265091 4.129895 4.746149 4.654111 4.934108 5.359243 57.410850 57.396571 57.412200 57.406751 57.392770 57.398643 57.382948 80.067491 80.068664 105.852516 105.851948 105.846697 105.838478 6.768778973835D+02 PT1047.200S 2017-05-25T10:23:51.000+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 -0.356577 -0.201767 -0.204225 -0.198292 -0.172369 0.029676 0.479536 0.396604 -0.312644 -0.373974 -0.382084 -0.350156 -0.085943 0.292284 0.281012 0.294908 0.293352 0.198714 0.371945 0.00000 -14.13215 -10.03867 -10.00196 -9.98214 -9.95083 -9.94877 -9.94860 -9.94349 -1.11081 -1.05503 -0.98817 -0.95537 -0.86272 -0.81908 -0.75085 -0.72075 -0.67757 -0.60758 -0.59409 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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 -18.86298 -18.80171 -18.80153 -18.78724 -14.21308 -14.13215 -10.03867 -10.00196 -9.98214 -9.95083 -9.94877 -9.94860 -9.94349 -1.11081 -1.05503 -0.98817 -0.95537 -0.86272 -0.81908 -0.75085 -0.72075 -0.67757 -0.60758 -0.59409 -0.55886 -0.54149 -0.50031 -0.48719 -0.47095 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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 1.13255 0.85918 0.96810 0.94200 1.32087 0.93177 1.11715 0.49200 0.25825 0.35475 1.13276 0.85882 0.99141 0.92997 1.29369 0.95122 1.04054 0.41081 0.22832 0.37069 1.13276 0.85883 0.99102 0.93005 1.24173 1.00344 1.04077 0.38401 0.25795 0.37144 1.13256 0.85915 0.97882 0.86370 1.31532 1.04507 1.00536 0.43339 0.21752 0.37478 1.15936 0.83083 0.84089 0.73170 0.97243 0.82426 1.20567 0.09157 0.06929 0.43206 1.15966 0.83047 0.89454 0.64590 1.00485 0.94232 0.96214 0.17687 0.05054 0.31058 1.17442 0.81405 0.77133 0.32513 0.79829 0.96189 0.80464 -0.10379 -0.18515 0.19407 1.17438 0.81402 0.76792 0.35839 0.77416 0.95323 0.85211 -0.07096 -0.23560 0.21843 1.17435 0.81408 0.75168 0.56751 0.92920 0.92891 0.76714 0.04673 0.10273 0.23050 1.17434 0.81411 0.74857 0.55832 0.91798 0.92958 0.78160 0.07834 0.13034 0.24354 1.17439 0.81403 0.75567 0.57529 0.92800 0.94646 0.73751 0.09316 0.11963 0.21174 1.17439 0.81405 0.75590 0.56375 0.93400 0.93749 0.74119 0.09992 0.10858 0.21006 1.17458 0.81422 0.80434 0.37983 0.92154 0.85260 0.72713 0.14632 0.07097 0.15994 0.50383 0.18468 0.50988 0.21226 0.50557 0.20377 0.50603 0.20420 0.50559 0.28406 0.47809 0.14641 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 -0.376609 -0.208241 -0.211998 -0.225689 -0.158064 0.022114 0.445110 0.393914 -0.312818 -0.376685 -0.355863 -0.339332 -0.051464 0.311495 0.277854 0.290665 0.289768 0.210347 0.375497 0.00000 -2.08245608e+00 -1.30252941e+00 -7.16826182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2931 -3.3107 -1.8220 6.5036 -91.2455 -74.2022 -72.9108 9.3446 5.8312 2.9708 -11.7926 5.2506 6.5421 9.3446 5.8312 2.9708 -118.3205 -25.9275 7.9093 10.0035 -36.6108 -15.6604 -0.2813 -3.7847 -5.4140 -10.5223 -3229.8547 -622.0185 -79.2688 123.3730 38.1280 88.5006 22.8062 -9.3701 20.2930 -700.6019 -472.5621 -118.3986 47.7890 23.7109 19.7566 0 -679.794996 6.614E-9 1.487E-4 -8.767532,3.9036728,4.8638592,6.9475052,4.3353207,2.2087293 C01 [X(C7H6N2O4)] -2.0824561 -1.3025294 -0.7168262 @ 0.000080969 0.000215450 -0.000010127 0.000140988 0.000265882 0.000062154 0.000180081 -0.000221117 0.000124804 -0.000052881 0.000259428 0.000005220 -0.000458029 0.000007888 0.000251339 -0.000287397 -0.000057998 -0.000266565 0.000101210 0.000210556 -0.000118731 -0.000246684 0.000080144 0.000045064 0.000141110 -0.000066353 -0.000018827 0.000209897 -0.000099551 0.000039409 0.000035434 0.000062097 0.000046505 -0.000094040 -0.000061004 -0.000008741 0.000091179 -0.000459872 0.000017920 0.000028121 -0.000084288 0.000027153 -0.000050162 0.000036908 -0.000042798 0.000057443 -0.000058520 -0.000041699 0.000046412 0.000059885 0.000020356 0.000072647 0.000025643 -0.000083454 0.000003703 -0.000115178 -0.000048981 176.08589999999992 AuxInfo=1/0/N:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000055289 EM64L-G09RevD.01 25-May-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:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6727.inp" -scrdir="/scratch/" chk=000055289-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 000055289 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| 0.000456 0.000149 0.019826 0.004895 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.230669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.4778787404 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:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.367399 0.000000 6.942028 2.282691 0.000000 3.583452 7.012806 7.700623 0.000000 1.453437 6.417940 6.409603 2.361040 0.000000 6.471941 1.292082 1.292834 6.701430 5.704999 0.000000 2.446155 5.019797 5.018293 3.035645 1.424183 4.281115 0.000000 5.034660 2.376904 2.376489 5.332394 4.226822 1.478265 2.802866 0.000000 3.769311 4.183870 4.811600 2.934206 2.473756 3.784052 1.426441 2.435774 0.000000 2.766426 4.805095 4.177303 4.424926 2.455524 3.777593 1.422680 2.428819 2.472192 0.000000 4.887528 2.779758 3.652812 4.274818 3.748865 2.495863 2.443381 1.412610 1.404462 2.834111 0.000000 4.169506 3.650284 2.773548 5.407489 3.740921 2.492505 2.447472 1.411838 2.845103 1.404275 2.463867 0.000000 2.384450 7.231695 7.544543 1.254996 1.407055 6.701206 2.560886 5.245755 3.061500 3.795130 4.459837 4.993529 0.000000 4.145621 4.847472 5.782609 2.220525 2.706935 4.667765 2.185985 3.430676 1.090896 3.458171 2.174312 3.935879 2.760191 0.000000 2.373947 5.775028 4.838192 4.922826 2.676944 4.659906 2.181638 3.423155 3.458324 1.091939 3.925544 2.170152 4.057513 4.355820 0.000000 5.880958 2.437992 3.978652 4.723478 4.646695 2.695655 3.443722 2.169623 2.178123 3.926918 1.093131 3.444856 5.150533 2.523002 5.018325 0.000000 4.810602 3.974317 2.429920 6.448045 4.634495 2.691640 3.448131 2.169522 3.937720 2.182313 3.445282 1.092980 5.948424 5.028514 2.522839 4.332110 0.000000 2.374830 8.281428 8.447857 2.098689 2.069564 7.682334 3.437843 6.210772 4.133910 4.487828 5.523016 5.794532 1.109483 3.866533 4.506011 6.250165 6.667021 0.000000 0.999709 7.559790 7.070804 4.055931 1.969845 6.647028 2.816180 5.247372 4.096503 3.020456 5.155610 4.355434 2.893568 4.490084 2.590184 6.144406 4.937192 2.847785 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:9,10,11,12,13,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3;s5;s6;s7;s7;s8s9;s8s10;s4s5;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.0248977 0.3973004 0.3333079 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= 3738 LenP2D= 13224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.85D-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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.406944436987 -679.389480153607 0.017464283380 -676.951698592495 2.437781561112 -679.445568488179 -2.493869895685 -679.762959560795 -0.317391072616 -679.618998966267 0.143960594528 -679.777422523072 -0.158423556805 -679.793270269454 -0.015847746381 -679.794447755847 -0.001177486393 -679.794808080548 -0.000360324701 -679.794814490384 -0.000006409836 -679.794827242963 -0.000012752579 -679.794850140990 -0.000022898028 -679.794869451470 -0.000019310480 -679.794871080250 -0.000001628779 -679.794992469083 -0.000121388833 -679.794992293814 0.000000175269 -679.794992385517 -0.000000091703 -679.794992544487 -0.000000158970 -679.794992655725 -0.000000111238 -679.794992658392 -0.000000002668 -679.794992658560 -0.000000000168 -679.794992658591 -0.000000000030 -679.794992658594 -0.000000000003 -679.794992659 24 6.768779373415e+02 -3.074333905882e+03 9.761830971415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 6.94D+02 2.26D+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= 5.38D+02 5.62D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.05D+00 1.62D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.47D-03 5.45D-03. 52 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.92D-07 5.73D-05. 14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.06D-11 9.35D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.13D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.036 3.447 117.445 -0.592 -0.548 43.561 385.787 17.536 326.866 -0.518 -6.908 65.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.100S 2017-05-25T10:27:17.000+02:00 -18.86298 -18.80171 -18.80153 -18.78724 -14.21308 -14.13215 -10.03867 -10.00196 -9.98214 -9.95082 -9.94876 -9.94860 -9.94349 -1.11080 -1.05503 -0.98817 -0.95537 -0.86272 -0.81908 -0.75085 -0.72075 -0.67757 -0.60757 -0.59409 -0.55886 -0.54149 -0.50031 -0.48719 -0.47094 -0.46080 -0.45548 -0.43165 -0.42839 -0.41612 -0.40318 -0.39442 -0.37766 -0.36518 -0.34551 -0.31743 -0.30375 -0.27326 -0.26519 -0.25913 -0.24868 -0.24024 -0.23857 -0.14193 -0.08506 -0.07634 -0.05206 -0.03655 0.01725 0.05236 0.07141 0.08089 0.09748 0.12210 0.13505 0.13797 0.14391 0.16051 0.17840 0.18561 0.21023 0.21841 0.22726 0.24247 0.25258 0.25424 0.28639 0.29636 0.30394 0.30935 0.31642 0.32335 0.32601 0.35307 0.36053 0.37119 0.38008 0.39425 0.39874 0.41756 0.43558 0.44987 0.45308 0.46509 0.51194 0.52651 0.53189 0.53548 0.56305 0.58196 0.58942 0.59593 0.62074 0.62786 0.66372 0.66983 0.68308 0.69620 0.71966 0.73374 0.74323 0.76527 0.80863 0.82030 0.83022 0.87494 0.88238 0.89641 0.90659 0.94536 0.94923 1.01979 1.04170 1.08545 1.09075 1.19066 1.24429 1.30786 1.32512 1.40841 1.43052 1.53334 1.55822 1.63474 1.74595 22.22636 22.37158 22.51579 22.53611 22.58374 22.68046 22.73287 31.33745 31.42770 41.38960 41.44608 41.48149 41.55469 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 -0.376614 -0.208242 -0.212002 -0.225700 -0.158085 0.022122 0.445237 0.393872 -0.312909 -0.376664 -0.355831 -0.339347 -0.051451 0.311505 0.277844 0.290663 0.289756 0.210347 0.375497 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 -0.001116 -0.208242 -0.212002 -0.225700 -0.158085 0.022122 0.445237 0.393872 -0.001403 -0.098820 -0.065168 -0.049591 0.158897 0.00000 -2.07272017e+00 1.30013701e+00 7.48703830e-01 1.90035685e+02 3.44673180e+00 1.17444909e+02 -5.91789415e-01 -5.48324264e-01 4.35609269e+01 -8.8231 -0.0012 -0.0010 -0.0009 4.6008 8.9488 45.1128 71.5498 78.3938 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 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