Gaussian 09 GINC-KIMIK2079 CBGUSER 000277833 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22501.inp" -scrdir="/scratch/" chk=000277833.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000277833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 12 12 12 11 13 20 14 21 13 14 7 11 16 10 12 9 10 13 11 14 15 17 18 19 1.2102 1.3702 1.0001 1.3705 0.9981 1.2038 1.2083 1.385 1.4582 1.0274 1.3846 1.4883 1.3735 1.4156 1.5072 1.4577 1.4806 1.0897 1.1026 1.1032 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 13 14 7 7 11 6 6 10 9 9 10 8 8 11 7 7 8 1 1 6 7 7 7 17 17 18 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 20 21 11 16 16 10 12 12 10 13 13 11 14 14 8 15 15 6 9 9 17 18 19 18 19 19 4 8 8 5 9 9 112.5306 112.2669 123.5905 120.3437 116.0653 119.3499 117.4479 123.2017 122.0491 122.2069 115.7377 120.7281 122.138 117.1314 119.7936 120.4713 119.7322 115.1909 130.3752 114.4173 112.2945 112.239 112.1959 106.2479 107.2781 106.1587 121.4474 109.895 128.6117 120.6022 110.6009 128.7862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 20 20 21 21 11 11 16 16 7 7 16 16 6 6 12 12 6 6 6 10 10 10 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 14 14 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 4 8 5 9 10 12 10 12 1 9 1 9 8 15 8 15 17 18 19 17 18 19 11 14 11 14 7 15 7 15 2 4 2 4 1 6 1 6 3 5 3 5 3.7301 -178.5334 3.4778 -177.6125 -0.11 -179.844 179.6246 -0.1094 176.6549 -2.0154 -3.0901 178.2396 1.2504 -178.1348 -179.0317 1.583 -59.8612 -179.4883 61.0686 120.4159 0.7888 -118.6542 -2.2155 178.3809 176.8273 -2.5763 -0.0911 179.2987 -179.192 0.1978 62.5359 -119.9355 -118.3648 59.1638 -175.3047 3.1158 4.1279 -177.4516 -121.3105 57.4855 59.2655 -121.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4491 LenP2D= 15649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.07D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00812 0.00870 0.01224 0.01444 0.01577 0.01623 0.01738 0.01956 0.02033 0.02088 0.02158 0.02614 0.04056 0.05547 0.05838 0.07289 0.07365 0.14242 0.15385 0.15854 0.15996 0.16006 0.16044 0.16217 0.19263 0.21750 0.23557 0.23807 0.24098 0.24998 0.25057 0.25333 0.25901 0.27698 0.30706 0.32607 0.33294 0.33356 0.33383 0.33510 0.34844 0.35528 0.36612 0.37341 0.42030 0.43301 0.45927 0.47033 0.47702 0.47979 0.48498 0.50357 0.53126 0.86882 0.99609 1.01848 RFO step: Lambda=-8.35172861D-08. 1 2 3 0.00191816 0.00000348 0.00000000 0.00000316 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 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 D39 D40 D41 D42 2.39677 2.62750 1.87951 2.62681 1.88252 2.36846 2.35675 2.62042 2.69468 1.93925 2.62049 2.85085 2.63814 2.71925 2.83438 2.77852 2.84630 2.06102 2.09088 2.07954 2.09073 1.92059 1.90961 2.20157 2.09423 1.98732 2.06246 2.04608 2.17464 2.11298 2.16140 2.00881 2.10170 2.19654 1.98312 2.09536 2.11114 2.07668 2.09707 2.19396 1.99215 1.94236 1.92803 1.94196 1.88509 1.87930 1.88484 2.13773 1.97337 2.17203 2.15788 1.93886 2.18437 0.04403 -3.10845 0.02903 -3.04647 0.01211 -3.13105 3.14066 -0.00250 3.11915 -0.01849 -0.01009 3.13546 0.00359 -3.13842 -3.13631 0.00486 -1.04993 3.13934 1.04601 2.08998 -0.00393 -2.09726 0.00399 -3.06851 -3.13661 0.07408 -0.01125 3.13075 3.12942 -0.01176 0.13963 -3.01310 -3.00101 0.12944 -3.12762 0.00976 -0.04715 3.09024 -1.75239 1.45650 1.45423 -1.62006 -0.00003 0.00002 -0.00001 0.00007 -0.00001 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00008 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00025 -0.00001 -0.00004 -0.00009 0.00004 -0.00003 -0.00001 -0.00001 -0.00011 0.00005 0.00003 0.00009 -0.00005 -0.00010 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00015 -0.00013 -0.00004 -0.00005 0.00011 0.00004 0.00002 -0.00006 -0.00005 -0.00004 0.00009 0.00007 -0.00002 0.00006 -0.00005 -0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00007 -0.00008 0.00016 -0.00077 -0.00038 -0.00019 -0.00037 -0.00015 -0.00001 0.00016 0.00030 0.00038 0.00012 0.00008 -0.00018 0.00011 0.00009 -0.00004 -0.00006 0.00019 0.00022 0.00026 0.00034 0.00037 0.00041 0.00003 -0.00031 -0.00008 -0.00041 -0.00006 -0.00003 0.00004 0.00006 -0.00177 -0.00138 -0.00187 -0.00148 -0.00033 -0.00005 -0.00004 0.00024 0.00069 0.00052 0.00038 0.00021 0.00000 -0.00001 0.00002 0.00015 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00004 0.00007 -0.00001 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00007 -0.00001 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00009 0.00010 0.00009 -0.00005 0.00000 -0.00002 0.00007 -0.00005 0.00006 0.00004 -0.00010 0.00003 0.00005 -0.00003 -0.00002 -0.00005 0.00001 0.00008 -0.00005 -0.00002 0.00006 -0.00013 0.00007 -0.00078 -0.00057 0.00012 0.00015 -0.00009 -0.00015 0.00015 0.00009 0.00011 0.00039 -0.00012 0.00017 -0.00033 -0.00043 -0.00026 -0.00036 0.00060 0.00057 0.00054 0.00054 0.00050 0.00048 -0.00009 -0.00075 0.00062 -0.00004 0.00042 0.00052 -0.00023 -0.00013 -0.00279 -0.00258 -0.00211 -0.00191 0.00001 -0.00029 0.00060 0.00029 0.00222 0.00226 0.00160 0.00163 -0.00001 -0.00001 -0.00002 0.00041 -0.00001 -0.00002 -0.00012 0.00003 -0.00003 0.00001 -0.00001 -0.00010 -0.00002 0.00007 0.00015 -0.00005 0.00005 0.00001 0.00002 0.00003 0.00002 0.00010 -0.00015 0.00003 0.00005 -0.00008 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00003 0.00004 -0.00010 0.00011 0.00002 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00010 0.00004 0.00004 -0.00007 -0.00007 -0.00005 0.00011 -0.00007 -0.00004 -0.00001 -0.00021 0.00023 -0.00155 -0.00096 -0.00007 -0.00022 -0.00024 -0.00016 0.00031 0.00039 0.00049 0.00051 -0.00003 -0.00001 -0.00022 -0.00034 -0.00030 -0.00043 0.00080 0.00079 0.00081 0.00088 0.00087 0.00089 -0.00006 -0.00106 0.00055 -0.00045 0.00036 0.00049 -0.00019 -0.00007 -0.00456 -0.00395 -0.00399 -0.00338 -0.00032 -0.00035 0.00055 0.00053 0.00292 0.00277 0.00198 0.00184 2.39676 2.62749 1.87949 2.62722 1.88251 2.36843 2.35662 2.62045 2.69465 1.93926 2.62049 2.85075 2.63812 2.71932 2.83454 2.77847 2.84635 2.06103 2.09090 2.07957 2.09075 1.92070 1.90947 2.20160 2.09428 1.98725 2.06243 2.04606 2.17469 2.11294 2.16146 2.00878 2.10174 2.19644 1.98323 2.09537 2.11123 2.07658 2.09708 2.19395 1.99215 1.94246 1.92807 1.94200 1.88502 1.87923 1.88478 2.13784 1.97330 2.17200 2.15786 1.93865 2.18460 0.04249 -3.10941 0.02896 -3.04670 0.01187 -3.13122 3.14097 -0.00212 3.11964 -0.01797 -0.01012 3.13545 0.00337 -3.13877 -3.13661 0.00444 -1.04913 3.14013 1.04682 2.09086 -0.00306 -2.09638 0.00393 -3.06957 -3.13606 0.07363 -0.01089 3.13123 3.12923 -0.01183 0.13508 -3.01705 -3.00500 0.12606 -3.12795 0.00941 -0.04659 3.09077 -1.74947 1.45928 1.45621 -1.61822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000021 0.009724 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719171e-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 R20 R21 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 12 12 12 11 13 20 14 21 13 14 7 11 16 10 12 9 10 13 11 14 15 17 18 19 1.2683 1.3904 0.9946 1.3901 0.9962 1.2533 1.2471 1.3867 1.426 1.0262 1.3867 1.5086 1.396 1.439 1.4999 1.4703 1.5062 1.0906 1.1064 1.1004 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A31 A32 13 14 7 7 11 6 6 10 9 9 10 8 8 11 7 7 8 1 1 6 7 7 7 17 17 18 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 20 21 11 16 16 10 12 12 10 13 13 11 14 14 8 15 15 6 9 9 17 18 19 18 19 19 4 8 8 5 9 9 110.0419 109.4128 126.1407 119.9904 113.8652 118.1704 117.2319 124.5976 121.0646 123.839 115.0963 120.4184 125.8526 113.6246 120.0552 120.9596 118.9853 120.1531 125.7044 114.1421 111.289 110.468 111.2661 108.0075 107.6759 107.9931 122.4828 113.0657 124.4483 123.6372 111.0884 125.1554 -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 = -0.0001|-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 = 0.0001|-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 D38 D39 D40 D41 20 20 21 21 11 11 16 16 7 7 16 16 6 6 12 12 6 6 6 10 10 10 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 13 13 14 14 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 4 8 5 9 10 12 10 12 1 9 1 9 8 15 8 15 17 18 19 17 18 19 11 14 11 14 7 15 7 15 2 4 2 4 1 6 1 6 3 5 3 2.5229 -178.1012 1.6631 -174.5501 0.6938 -179.3961 179.9464 -0.1435 178.7142 -1.0593 -0.5779 179.6485 0.2056 -179.8185 -179.6973 0.2787 -60.1566 179.8712 59.932 119.7471 -0.2251 -120.1643 0.2285 -175.8126 -179.7143 4.2446 -0.6449 179.3787 179.3026 -0.6738 8.0005 -172.6379 -171.9454 7.4162 -179.1997 0.5592 -2.7014 177.0575 -100.4046 83.4516 83.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.08929999999992 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327998 0.000000 3.025660 3.605869 0.000000 5.849987 2.246680 5.004409 0.000000 3.870556 3.260766 2.241531 3.776233 0.000000 2.256805 4.949574 4.253057 5.078549 4.765391 0.000000 3.543776 4.584727 4.942596 4.417788 5.171323 1.385032 0.000000 3.616376 2.356797 3.435756 2.446460 3.142068 2.767047 2.422560 0.000000 2.423870 2.991546 2.344909 3.502779 2.427716 2.451210 2.832675 1.373542 0.000000 4.070052 3.397888 4.620663 3.088037 4.508760 2.390680 1.384605 1.415585 2.440089 0.000000 1.210236 4.366626 2.920966 4.782008 3.505185 1.458163 2.505845 2.461219 1.457694 2.870430 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85925 0.97003 0.83505 1.31058 1.06748 1.04224 0.43283 0.18920 0.36040 1.13233 0.85942 0.95243 0.87870 1.08595 1.21874 1.15706 0.30215 0.44942 0.37150 1.13233 0.85941 0.95359 0.87676 1.13974 1.15110 1.17074 0.35558 0.36310 0.38941 1.13247 0.85919 0.97703 0.83900 1.19233 1.06800 1.14436 0.39107 0.25544 0.31804 1.13246 0.85920 0.97421 0.84405 1.14086 1.13613 1.12999 0.26578 0.39632 0.32670 1.15926 0.83099 0.83512 0.76080 0.98950 0.98611 1.11666 0.20137 0.09153 0.45201 1.17444 0.81404 0.77398 0.28236 0.95532 0.83710 0.75402 -0.06871 -0.09204 0.17318 1.17435 0.81382 0.76433 0.38897 0.92084 0.92481 0.76593 -0.09508 -0.16216 0.19395 1.17419 0.81387 0.74752 0.47135 0.88944 0.91684 0.85165 0.01258 -0.14278 0.23489 1.17422 0.81406 0.74050 0.56010 0.89219 0.94545 0.83697 0.00461 0.24743 0.26529 1.17446 0.81389 0.79075 0.18941 0.85740 0.88681 0.78181 0.16742 0.10038 0.15987 1.17414 0.81433 0.72292 0.72317 0.87989 0.94047 0.93738 0.14403 0.25312 0.21713 1.17453 0.81376 0.80538 0.24892 0.84051 0.85102 0.79168 0.16284 0.16126 0.09121 1.17451 0.81380 0.80413 0.23949 0.91541 0.78352 0.79016 0.15584 0.14588 0.09204 0.51251 0.22306 0.48596 0.17661 0.50581 0.24455 0.50737 0.23445 0.50561 0.24312 0.46705 0.14361 0.46973 0.14717 -3.9440 -2.4296 2.5253 5.2760 -56.1399 -85.9051 -84.5294 4.7677 8.9723 -3.2976 19.3849 -10.3803 -9.0046 4.7677 8.9723 -3.2976 -20.9959 -11.6255 -0.8237 24.8931 2.8340 28.8689 4.4331 4.8858 25.5843 -4.9155 -1529.8896 -1340.1106 -219.6402 -43.4886 64.7627 68.0013 -26.3212 -29.3229 -2.0684 -398.1793 -334.0114 -249.6596 -2.2265 41.2483 -13.3751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154213 0.000000 3.250651 3.123324 0.000000 6.092127 2.318590 5.022349 0.000000 3.467811 3.062182 2.325546 4.823783 0.000000 2.336436 5.034337 4.411260 5.019298 4.566786 0.000000 3.634800 4.853234 5.055055 4.222033 5.146102 1.386666 0.000000 3.674315 2.411852 3.386379 2.438698 3.363093 2.762126 2.447922 0.000000 2.438679 2.829682 2.389041 3.702388 2.446868 2.431111 2.853874 1.396043 0.000000 4.148640 3.699271 4.639922 2.836014 4.654726 2.379364 1.386705 1.438966 2.468343 0.000000 1.268315 4.297596 3.134865 4.924816 3.302352 1.425964 2.507700 2.487843 1.470331 2.883221 0.000000 4.799853 6.237211 6.518852 5.235933 6.620208 2.472496 1.508605 3.869354 4.359499 2.564088 3.837879 0.000000 4.988590 1.390413 3.793978 1.253333 3.667255 4.257599 3.770522 1.499890 2.555513 2.480148 3.895362 5.043229 0.000000 2.836365 2.659046 1.390050 4.360092 1.247136 3.774195 4.354936 2.584703 1.506195 3.890506 2.491079 5.856882 3.114897 0.000000 5.239227 4.002565 5.491539 2.472616 5.467071 3.380543 2.160676 2.186583 3.441842 1.090645 3.973614 2.821081 2.634873 4.765964 0.000000 2.483311 6.032483 5.103671 6.027008 5.294115 1.026207 2.097268 3.787731 3.341427 3.313868 2.066534 2.629195 5.283780 4.552510 4.237963 0.000000 4.984409 6.831943 6.780763 5.959799 7.197869 2.791816 2.170756 4.498079 4.847846 3.288046 4.163798 1.106446 5.709303 6.315878 3.585603 2.695550 0.000000 5.724626 6.334286 7.082340 4.952479 7.144978 3.393509 2.155902 4.115245 4.901412 2.683078 4.655264 1.100444 5.027974 6.400621 2.487619 3.696865 1.785499 0.000000 4.969470 6.887685 7.081057 5.932175 6.908663 2.789881 2.170411 4.501804 4.846979 3.289986 4.156951 1.106368 5.718627 6.291222 3.586983 2.691023 1.786519 1.785273 0.000000 6.141841 0.994595 3.937964 2.407901 3.798834 5.974604 5.682404 3.275988 3.817816 4.437104 5.286226 6.999715 1.967314 3.568439 4.546318 6.983694 7.621442 6.980996 7.665776 0.000000 3.865499 3.606387 0.996187 5.719174 2.414176 5.302489 6.002643 4.263496 3.257007 5.572292 3.958106 7.474860 4.507498 1.960901 6.405441 5.945706 7.749196 8.048580 7.991757 4.280307 0.000000 0.8608463 0.6486195 0.3967748 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4478 LenP2D= 15577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.679296105754 -738.756843602509 -0.077547496754 -738.827058670143 -0.070215067634 -738.248124252411 0.578934417732 -739.024063314702 -0.775939062291 -739.051929399730 -0.027866085027 -739.056117975287 -0.004188575558 -739.056453099665 -0.000335124377 -739.056489514712 -0.000036415048 -739.056497895514 -0.000008380802 -739.056489737465 0.000008158050 -739.056489488253 0.000000249212 -739.056489934207 -0.000000445953 -739.056489971666 -0.000000037459 -739.056489985497 -0.000000013830 -739.056489985793 -0.000000000297 -739.056489985908 -0.000000000115 -739.056489985921 -0.000000000013 -739.056489985916 0.000000000005 -739.056489986 19 7.366215452631e+02 -3.511502773475e+03 1.146335379260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55170043e+00 -9.55887230e-01 9.93545680e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013388225 0.080803374 -0.009487473 0.014972990 0.008962809 0.024981885 -0.004509468 0.016578243 0.022691587 0.004070816 -0.049664092 -0.050738235 0.047174674 -0.020826716 -0.048860753 0.011721580 -0.022684195 0.003147687 -0.003609784 0.006794977 -0.000643183 0.005158827 -0.015686325 -0.004654030 -0.001356475 0.009728024 0.000473545 -0.004550317 -0.006291233 -0.001904064 -0.027613663 -0.058000359 0.007066407 -0.013720292 -0.009035528 0.000378251 -0.008825038 0.040694333 0.032870186 -0.029040402 0.012879611 0.031894283 -0.001909650 -0.000482086 0.000141555 0.003916787 0.001136635 -0.000368798 -0.000536841 0.002977107 0.002002964 0.003282613 0.000887233 -0.000056073 -0.000516179 0.002569116 -0.002214467 -0.004562559 0.001896877 -0.003247186 -0.002935843 -0.003237806 -0.003474088 0.080803374 0.021539284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.075816151045 -739.075838283183 -0.000022132139 -739.075837897608 0.000000385575 -739.075838475398 -0.000000577790 -739.075838513514 -0.000000038116 -739.075838545389 -0.000000031875 -739.075838546449 -0.000000001060 -739.075838546496 -0.000000000047 -739.075838546502 -0.000000000006 -739.075838546522 -0.000000000020 -739.075838547 10 7.358673836659e+02 -3.495024128789e+03 1.138578756959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V -18.830404 -18.811351 -18.785827 -18.770308 -18.744731 -14.075575 -10.060736 -10.048415 -10.023064 -9.995010 -9.969160 -9.956098 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85917 0.97407 0.86019 1.30543 1.02179 1.04668 0.44830 0.21362 0.38079 1.13234 0.85938 0.95226 0.89443 1.00088 1.19133 1.25922 0.21761 0.41358 0.50287 1.13239 0.85934 0.95815 0.88548 1.12946 1.17813 1.13414 0.34886 0.40780 0.35672 1.13255 0.85913 0.97728 0.86197 1.29711 1.05276 1.02048 0.45532 0.20684 0.37536 1.13257 0.85911 0.98091 0.85819 1.14996 1.09419 1.12257 0.33513 0.38677 0.29132 1.15922 0.83104 0.83463 0.74488 0.99586 0.99286 1.11807 0.18464 0.08145 0.44653 1.17445 0.81407 0.77097 0.30323 0.94952 0.82531 0.76627 -0.07270 -0.08416 0.18054 1.17438 0.81388 0.75769 0.45687 0.90925 0.91101 0.77708 -0.06256 -0.13304 0.21961 1.17429 0.81381 0.75115 0.49457 0.88946 0.91599 0.80697 -0.02417 -0.16233 0.21799 1.17425 0.81405 0.74181 0.57154 0.88632 0.95479 0.81440 0.00744 0.21785 0.24778 1.17449 0.81397 0.78794 0.22413 0.85288 0.87664 0.77631 0.18962 0.08941 0.17756 1.17416 0.81434 0.72316 0.72619 0.86697 0.94267 0.93542 0.13978 0.24976 0.21283 1.17461 0.81378 0.80512 0.23927 0.83204 0.88209 0.73052 0.10933 0.10945 0.16874 1.17462 0.81381 0.80520 0.27416 0.86641 0.76410 0.80427 0.15795 0.16453 0.06232 0.50758 0.21033 0.48704 0.17190 0.50465 0.24827 0.50784 0.23379 0.50465 0.24771 0.46817 0.13567 0.47230 0.14430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.242551 -0.423903 -0.390465 -0.238794 -0.210724 -0.389164 0.372500 0.175827 0.122266 -0.430241 0.037046 -0.785265 0.135043 0.112626 0.282090 0.341056 0.247085 0.258366 0.247641 0.396161 0.383399 0.00000 -1.25374444e+00 -9.98768749e-01 5.92089258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1867 -2.5386 1.5049 4.3433 -51.6857 -93.2103 -83.8168 1.5396 7.6632 3.0414 24.5519 -16.9727 -7.5792 1.5396 7.6632 3.0414 2.2671 10.6647 -14.1221 22.7454 -7.3121 15.6658 4.4855 -1.2284 6.0334 8.4709 -1473.6920 -1528.7777 -200.4705 -101.9143 29.6166 38.1736 65.7601 -56.4663 35.0498 -412.6067 -341.6989 -253.9121 35.6278 11.3357 -29.1370 0 -739.0758385 3.69E-9 2.843E-5 18.2537212,-12.6187789,-5.6349423,1.1446411,5.6974068,2.261234 C01 [X(C8H7N1O5)] -1.2537444 -0.9987687 0.5920893 @ -0.000019725 -0.000026000 -0.000016226 0.000013867 0.000031698 -0.000046420 0.000019731 0.000020328 0.000075526 -0.000028626 -0.000027727 -0.000017378 0.000024162 -0.000018662 -0.000033076 0.000017191 -0.000063602 -0.000000958 -0.000017946 0.000028006 0.000002880 -0.000007019 0.000022210 -0.000036097 -0.000100780 -0.000029337 -0.000015302 -0.000010081 -0.000013735 -0.000008814 0.000014171 0.000069432 0.000032890 0.000016470 0.000001989 -0.000004057 0.000067253 -0.000008679 0.000058705 0.000029964 -0.000001910 -0.000021120 0.000007256 -0.000002340 0.000013021 -0.000002676 0.000014066 0.000002672 -0.000008203 0.000003339 -0.000001269 0.000000389 -0.000007255 0.000008881 -0.000002092 -0.000001436 -0.000000913 -0.000003837 0.000007611 0.000014639 -0.000009467 0.000002002 -0.000007584 190.08929999999992 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000277833 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7163.inp" -scrdir="/scratch/" chk=000277833-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 000277833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000037 0.045682 0.011585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.5021663910 154 364 154 51 51 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 21 21 21 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 0 190.08929999999992 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154213 0.000000 3.250651 3.123323 0.000000 6.092128 2.318590 5.022349 0.000000 3.467812 3.062182 2.325546 4.823783 0.000000 2.336437 5.034337 4.411261 5.019298 4.566786 0.000000 3.634800 4.853233 5.055055 4.222033 5.146101 1.386665 0.000000 3.674315 2.411852 3.386379 2.438698 3.363093 2.762126 2.447922 0.000000 2.438679 2.829681 2.389041 3.702388 2.446867 2.431111 2.853874 1.396043 0.000000 4.148640 3.699271 4.639923 2.836014 4.654726 2.379364 1.386705 1.438966 2.468343 0.000000 1.268315 4.297596 3.134865 4.924816 3.302352 1.425965 2.507700 2.487843 1.470331 2.883221 0.000000 4.799853 6.237210 6.518852 5.235933 6.620209 2.472495 1.508605 3.869354 4.359499 2.564087 3.837879 0.000000 4.988590 1.390413 3.793978 1.253333 3.667255 4.257599 3.770522 1.499890 2.555513 2.480148 3.895362 5.043229 0.000000 2.836365 2.659046 1.390050 4.360092 1.247136 3.774195 4.354935 2.584704 1.506195 3.890507 2.491078 5.856882 3.114898 0.000000 5.239227 4.002564 5.491539 2.472616 5.467071 3.380542 2.160676 2.186583 3.441842 1.090645 3.973615 2.821081 2.634872 4.765963 0.000000 2.483311 6.032483 5.103671 6.027007 5.294115 1.026207 2.097267 3.787730 3.341427 3.313868 2.066534 2.629195 5.283780 4.552510 4.237963 0.000000 4.984409 6.831943 6.780764 5.959799 7.197869 2.791815 2.170757 4.498079 4.847846 3.288046 4.163798 1.106446 5.709303 6.315878 3.585603 2.695549 0.000000 5.724627 6.334286 7.082341 4.952478 7.144978 3.393509 2.155902 4.115245 4.901412 2.683078 4.655264 1.100444 5.027974 6.400621 2.487619 3.696865 1.785500 0.000000 4.969470 6.887685 7.081057 5.932175 6.908663 2.789881 2.170411 4.501804 4.846980 3.289985 4.156952 1.106368 5.718627 6.291222 3.586983 2.691023 1.786518 1.785274 0.000000 6.141841 0.994595 3.937964 2.407901 3.798834 5.974603 5.682403 3.275988 3.817816 4.437104 5.286227 6.999715 1.967313 3.568440 4.546317 6.983693 7.621441 6.980995 7.665776 0.000000 3.865500 3.606387 0.996187 5.719174 2.414175 5.302489 6.002642 4.263496 3.257006 5.572292 3.958106 7.474860 4.507498 1.960900 6.405440 5.945706 7.749196 8.048580 7.991757 4.280307 0.000000 C8H7NO5 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 0 190.08929999999992 AuxInfo=1/0/N:12,10,7,8,9,11,13,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1/rA:21O1OOO1O1NC3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s6;;s8;s7s8;s1s6s9;s7;s2s4s8;s3s5s9;s10;s6;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8608463 0.6486196 0.3967748 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= 4851 NPrTT= 25515 LenC2= 4478 LenP2D= 15577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.690739344148 -738.723725426167 -0.032986082019 -738.762939299863 -0.039213873695 -738.100974852856 0.661964447007 -739.040654438991 -0.939679586135 -739.049843157837 -0.009188718846 -739.073587964743 -0.023744806906 -739.075744315719 -0.002156350976 -739.075860986825 -0.000116671107 -739.075880659280 -0.000019672455 -739.075884139466 -0.000003480186 -739.075875216138 0.000008923329 -739.075874629009 0.000000587128 -739.075875424072 -0.000000795063 -739.075875433144 -0.000000009072 -739.075875474238 -0.000000041093 -739.075875476241 -0.000000002003 -739.075875476327 -0.000000000085 -739.075875476386 -0.000000000060 -739.075875476393 -0.000000000007 -739.075875476 20 7.358671882615e+02 -3.495023605955e+03 1.138578375826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 3.65D+02 1.38D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 1.36D+02 2.80D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 7.02D-01 1.54D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 6.91D-04 3.06D-03. 53 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 1.35D-07 3.56D-05. 12 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 2.16D-11 6.90D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 5.91D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.84D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.990 -8.947 132.897 1.256 0.446 62.099 268.183 -53.778 316.788 11.215 -0.097 119.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850S 2018-03-26T02:04:56.000+02:00 -18.83040 -18.81135 -18.78583 -18.77032 -18.74474 -14.07558 -10.06074 -10.04842 -10.02307 -9.99502 -9.96917 -9.95610 -9.93374 -9.93133 -1.03857 -1.01992 -0.96588 -0.95672 -0.94024 -0.89842 -0.78737 -0.74232 -0.68496 -0.65880 -0.61382 -0.58000 -0.57044 -0.51782 -0.50069 -0.47490 -0.44908 -0.43483 -0.43055 -0.41663 -0.41307 -0.39827 -0.39250 -0.38766 -0.38518 -0.37229 -0.36275 -0.34182 -0.33594 -0.31223 -0.30010 -0.29173 -0.27346 -0.25657 -0.23957 -0.22089 -0.21085 -0.12498 -0.05896 -0.05288 -0.02520 0.02292 0.03678 0.04235 0.07127 0.07253 0.09801 0.11527 0.12579 0.13834 0.14458 0.14719 0.15105 0.17599 0.18143 0.20816 0.21766 0.21831 0.22625 0.23582 0.25230 0.25978 0.26858 0.27016 0.28569 0.30546 0.32131 0.33106 0.33868 0.34962 0.37016 0.37439 0.38282 0.39127 0.39531 0.41921 0.42798 0.43562 0.45459 0.46961 0.48353 0.49712 0.50668 0.54076 0.55722 0.58547 0.59414 0.61431 0.61882 0.63395 0.66018 0.67028 0.68320 0.72234 0.73584 0.74927 0.75988 0.78218 0.78843 0.81077 0.81389 0.82433 0.83546 0.87770 0.87992 0.90136 0.94125 0.97199 0.98988 1.00306 1.03039 1.03101 1.04146 1.05943 1.10070 1.12446 1.18324 1.20859 1.23623 1.31738 1.37458 1.60225 1.65593 1.68522 1.71099 1.72451 22.25464 22.44666 22.49245 22.52152 22.55020 22.60125 22.68051 22.73656 31.44324 41.44249 41.47805 41.52083 41.52237 41.56370 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 21 O O O O O N C C C C C C C C H H H H H H H -0.242535 -0.423864 -0.390432 -0.238749 -0.210679 -0.389003 0.372415 0.175595 0.122489 -0.430250 0.036899 -0.785377 0.135033 0.112520 0.282161 0.341059 0.247104 0.258390 0.247661 0.396164 0.383399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.242535 -0.027700 -0.007033 -0.238749 -0.210679 -0.047944 0.372415 0.175595 0.122489 -0.148088 0.036899 -0.032223 0.135033 0.112520 0.00000 -1.35513831e+00 8.29501522e-01 -6.28765110e-01 1.45989666e+02 -8.94729724e+00 1.32896700e+02 1.25619611e+00 4.45668687e-01 6.20989445e+01 -0.0009 -0.0006 -0.0006 4.6530 6.3862 7.3751 26.7540 66.5913 92.5893 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 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