Gaussian 09 GINC-KIMIK2081 CBGUSER 000253412 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.12179999999995 0 1 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29604.inp" -scrdir="/scratch/" chk=000253412.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 000253412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 13 13 13 14 8 10 3 10 12 7 11 20 11 14 12 14 22 23 11 12 10 13 15 16 17 18 19 21 1.3857 1.3337 1.255 1.4336 1.4287 1.4141 1.3714 1.0275 1.3699 1.3774 1.3768 1.3488 1.033 1.033 1.459 1.4274 1.502 1.5263 1.1137 1.1125 1.0969 1.0969 1.0992 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 8 3 2 7 7 11 11 12 4 4 22 1 1 11 10 10 10 13 13 15 1 1 2 4 4 5 3 3 6 9 9 9 17 17 18 5 5 6 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 10 12 11 20 20 14 14 22 23 23 11 12 12 13 15 16 15 16 16 2 9 9 5 8 8 6 8 8 17 18 19 18 19 19 6 21 21 116.4219 122.0959 119.9665 124.3885 113.888 121.7229 117.9714 116.102 110.1029 110.0636 105.3618 121.7383 121.7546 116.5071 110.7276 109.3222 110.003 110.0846 110.2717 106.3329 122.3734 120.9358 116.6903 118.9983 121.0919 119.9098 119.7923 117.3854 122.822 111.7939 110.9337 111.5051 107.5198 107.5661 107.3027 126.6875 115.6939 117.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 10 10 8 8 10 3 3 2 2 11 11 20 20 7 7 20 20 14 14 11 11 14 14 12 12 1 1 12 12 1 1 11 11 13 13 15 15 16 16 10 10 10 15 15 15 16 16 16 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 10 10 3 10 10 12 12 7 7 7 7 11 11 11 11 11 11 14 14 12 12 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 12 2 9 12 1 9 6 8 22 23 22 23 5 8 5 8 4 8 6 21 3 8 5 21 4 5 4 5 3 6 3 6 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 179.9568 0.051 0.3777 -179.3418 0.0715 -0.4633 179.2675 -179.8457 0.3375 57.6588 -58.063 -122.0529 122.2253 0.0875 -179.9133 179.7777 -0.2232 179.9573 -0.0419 -0.0293 179.9791 -179.7416 0.0648 0.0191 -179.9894 0.2052 -179.7956 -179.8843 0.1148 -0.4076 179.7816 179.6819 -0.1288 103.4483 -76.2866 -135.1004 45.1648 -18.6915 161.5736 -60.5674 179.4276 59.8904 178.4316 58.4266 -61.1106 61.4151 -58.5899 -178.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4837 LenP2D= 16684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00485 0.01101 0.01475 0.01591 0.01600 0.01727 0.01742 0.01890 0.01947 0.02071 0.02092 0.02173 0.02829 0.04288 0.04545 0.05340 0.05436 0.05598 0.05696 0.09568 0.12784 0.14144 0.15242 0.15886 0.16003 0.16031 0.16113 0.16184 0.16964 0.21969 0.22337 0.23145 0.24504 0.24776 0.25000 0.25048 0.25137 0.26268 0.27697 0.30338 0.32156 0.32277 0.32396 0.33253 0.33818 0.34031 0.34365 0.36400 0.37961 0.40061 0.42175 0.42324 0.42930 0.43881 0.45620 0.47568 0.48319 0.50752 0.52164 0.54296 0.55589 0.58400 RFO step: Lambda=-1.93474571D-07. 1 2 3 0.00286822 0.00000515 0.00000000 0.00000370 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 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 D43 D44 D45 D46 D47 D48 2.59781 2.56111 2.55037 2.66706 2.65607 2.67881 2.58564 1.93335 2.56929 2.61392 2.61813 2.55197 1.94733 1.94729 2.75456 2.70393 2.84500 2.93530 2.08796 2.08472 2.08754 2.08616 2.08568 2.06826 2.01341 2.10046 2.05853 2.16844 2.04563 2.06911 2.03583 2.00125 1.92709 1.92751 1.92308 2.10854 2.13589 2.03875 1.94549 1.89556 1.89736 1.90021 1.92689 1.89751 2.17203 2.09895 2.01192 2.10425 2.07415 2.10479 2.05579 2.08604 2.14136 1.93874 1.92143 1.92819 1.88803 1.89432 1.89193 2.24439 2.00689 2.03190 -3.13952 0.00122 -0.00343 -3.11846 -0.00049 0.00320 3.11942 3.13955 -0.00153 1.06255 -1.06873 -2.07731 2.07460 0.00204 -3.13821 -3.14131 0.00163 -3.14059 -0.00037 0.00129 3.14129 -3.14126 -0.00019 -0.00099 -3.14098 -0.00277 3.14017 3.13963 -0.00061 0.00121 -3.13985 -3.14121 0.00092 1.80911 -1.30826 -2.38061 0.78520 -0.31876 2.84706 -1.07747 3.11481 1.02579 3.11501 1.02410 -1.06492 1.03324 -1.05767 3.13650 0.00003 -0.00005 0.00014 0.00001 0.00004 0.00007 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00034 0.00015 0.00014 0.00018 -0.00003 -0.00004 0.00001 0.00000 -0.00011 -0.00001 0.00008 0.00008 -0.00001 0.00002 -0.00001 -0.00013 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00003 0.00001 0.00007 0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00017 0.00005 0.00000 -0.00005 0.00003 0.00000 -0.00006 0.00004 0.00006 -0.00007 -0.00007 -0.00001 0.00009 -0.00013 0.00008 0.00004 0.00003 -0.00005 0.00002 0.00002 0.00006 0.00004 -0.00004 -0.00006 -0.00003 0.00000 -0.00006 0.00007 0.00015 0.00006 0.00004 -0.00018 -0.00004 -0.00005 0.00015 -0.00008 0.00013 -0.00013 0.00007 -0.00009 0.00011 0.00000 0.00002 -0.00003 -0.00001 0.00007 0.00005 -0.00031 0.00046 0.00002 -0.00019 0.00037 -0.00041 -0.00001 0.00001 0.00007 0.00009 -0.00015 0.00007 -0.00023 -0.00001 -0.00013 -0.00032 -0.00006 -0.00025 -0.00018 -0.00037 0.00038 0.00038 0.00035 0.00034 0.00034 0.00031 0.00036 0.00036 0.00033 -0.00009 0.00022 0.00019 -0.00024 -0.00001 0.00020 -0.00001 0.00000 0.00007 0.00016 -0.00011 -0.00005 0.00002 0.00002 -0.00004 -0.00002 -0.00006 0.00019 -0.00009 -0.00006 0.00004 0.00003 0.00004 -0.00005 -0.00021 -0.00004 -0.00003 -0.00008 -0.00006 0.00015 -0.00007 -0.00003 -0.00065 -0.00062 0.00012 -0.00015 0.00018 -0.00002 -0.00007 -0.00013 -0.00007 0.00001 -0.00010 0.00037 0.00014 -0.00020 0.00006 0.00021 -0.00023 0.00002 -0.00004 -0.00005 0.00009 0.00002 -0.00008 0.00008 -0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00030 -0.00026 0.00024 -0.00028 0.00035 -0.00030 0.00019 0.00025 -0.00037 -0.00132 -0.00062 -0.00091 -0.00021 0.00014 0.00026 -0.00028 -0.00016 0.00029 0.00017 -0.00044 0.00044 -0.00058 0.00006 0.00032 -0.00057 0.00007 0.00019 0.00003 0.00015 0.00034 -0.00031 0.00038 -0.00028 -0.00438 -0.00485 -0.00449 -0.00497 -0.00416 -0.00464 0.00044 0.00050 0.00048 0.00064 0.00070 0.00068 0.00024 0.00030 0.00028 -0.00005 0.00025 -0.00015 -0.00008 0.00013 0.00038 -0.00004 -0.00004 0.00008 0.00016 -0.00022 -0.00006 0.00010 0.00010 -0.00006 -0.00001 -0.00007 0.00005 -0.00008 -0.00005 0.00008 0.00006 0.00006 -0.00007 -0.00020 0.00003 0.00002 -0.00009 -0.00005 0.00015 -0.00012 -0.00001 -0.00064 -0.00061 -0.00005 -0.00010 0.00017 -0.00007 -0.00004 -0.00014 -0.00013 0.00005 -0.00004 0.00030 0.00007 -0.00021 0.00015 0.00009 -0.00015 0.00006 -0.00001 -0.00010 0.00011 0.00004 -0.00002 0.00013 -0.00006 -0.00008 -0.00002 0.00002 -0.00007 0.00005 -0.00015 -0.00020 0.00027 -0.00045 0.00031 -0.00035 0.00034 0.00017 -0.00024 -0.00145 -0.00054 -0.00100 -0.00010 0.00014 0.00028 -0.00031 -0.00017 0.00036 0.00022 -0.00075 0.00090 -0.00056 -0.00013 0.00070 -0.00098 0.00005 0.00019 0.00010 0.00024 0.00019 -0.00024 0.00014 -0.00029 -0.00451 -0.00517 -0.00456 -0.00522 -0.00435 -0.00501 0.00082 0.00088 0.00083 0.00098 0.00104 0.00099 0.00060 0.00066 0.00061 2.59777 2.56136 2.55022 2.66698 2.65620 2.67920 2.58560 1.93331 2.56937 2.61408 2.61791 2.55192 1.94743 1.94739 2.75450 2.70393 2.84493 2.93536 2.08788 2.08467 2.08762 2.08621 2.08574 2.06819 2.01322 2.10050 2.05855 2.16834 2.04558 2.06926 2.03571 2.00124 1.92645 1.92690 1.92303 2.10844 2.13606 2.03868 1.94545 1.89542 1.89723 1.90027 1.92684 1.89781 2.17210 2.09875 2.01207 2.10433 2.07400 2.10485 2.05577 2.08594 2.14147 1.93878 1.92141 1.92832 1.88798 1.89424 1.89191 2.24441 2.00683 2.03195 -3.13967 0.00102 -0.00316 -3.11891 -0.00019 0.00286 3.11976 3.13972 -0.00177 1.06110 -1.06927 -2.07831 2.07450 0.00218 -3.13793 3.14156 0.00146 -3.14023 -0.00015 0.00053 -3.14099 3.14137 -0.00032 -0.00029 3.14123 -0.00271 3.14037 3.13973 -0.00038 0.00140 -3.14009 -3.14106 0.00063 1.80460 -1.31343 -2.38517 0.77998 -0.32310 2.84205 -1.07665 3.11569 1.02662 3.11599 1.02514 -1.06393 1.03384 -1.05701 3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.009283 0.002869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.473202e-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 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 13 13 13 14 8 10 3 10 12 7 11 20 11 14 12 14 22 23 11 12 10 13 15 16 17 18 19 21 1.3747 1.3553 1.3496 1.4113 1.4055 1.4176 1.3683 1.0231 1.3596 1.3832 1.3855 1.3504 1.0305 1.0305 1.4576 1.4309 1.5055 1.5533 1.1049 1.1032 1.1047 1.1039 1.1037 1.0945 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A33 A34 A35 A36 A37 A38 8 3 2 7 7 11 11 12 4 4 22 1 1 11 10 10 10 13 13 15 1 1 2 4 4 5 3 3 6 9 9 9 17 17 18 5 5 6 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 10 12 11 20 20 14 14 22 23 23 11 12 12 13 15 16 15 16 16 2 9 9 5 8 8 6 8 8 17 18 19 18 19 19 6 21 21 115.3602 120.3477 117.9449 124.2424 117.2061 118.5514 116.6443 114.6632 110.414 110.4384 110.1843 120.8107 122.3773 116.812 111.4686 108.6076 108.7108 108.874 110.4025 108.7193 124.4483 120.2611 115.2747 120.5645 118.84 120.5955 117.7879 119.5213 122.6907 111.0818 110.0899 110.477 108.1763 108.5368 108.3994 128.5942 114.9864 116.4193 -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 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 D43 D44 D45 D46 D47 10 10 8 8 10 3 3 2 2 11 11 20 20 7 7 20 20 14 14 11 11 14 14 12 12 1 1 12 12 1 1 11 11 13 13 15 15 16 16 10 10 10 15 15 15 16 16 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 10 10 3 10 10 12 12 7 7 7 7 11 11 11 11 11 11 14 14 12 12 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 12 2 9 12 1 9 6 8 22 23 22 23 5 8 5 8 4 8 6 21 3 8 5 21 4 5 4 5 3 6 3 6 1 2 1 2 1 2 17 18 19 17 18 19 17 18 -179.8815 0.0696 -0.1965 -178.6745 -0.0283 0.1834 178.7296 179.8828 -0.0879 60.8794 -61.2336 -119.0213 118.8657 0.1167 -179.8061 180.0161 0.0933 -179.9428 -0.0213 0.0736 -180.0171 180.0193 -0.0109 -0.0568 180.0351 -0.1586 179.9186 179.8876 -0.0352 0.0692 -179.9001 -179.9779 0.0529 103.6545 -74.9576 -136.3992 44.9888 -18.2635 163.1244 -61.7342 178.4657 58.7737 178.4768 58.6767 -61.0153 59.2002 -60.5999 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.12179999999995 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425183 0.000000 2.815288 1.255019 0.000000 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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 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 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|22 H 1S|2S|23 H 1S|2S 1.15975 0.83026 0.88862 0.74699 0.93574 1.15890 0.83494 -0.11497 0.31178 0.26707 1.15996 0.82994 0.91220 0.79367 1.10630 0.96162 0.80289 0.15515 0.04692 0.24102 1.16002 0.82987 0.91996 0.81092 0.88937 1.17286 0.78530 -0.04986 0.24920 0.22973 1.15911 0.83122 0.82386 0.71232 0.93499 0.96568 1.19669 0.12709 0.15570 0.44719 1.15972 0.83038 0.88336 0.72988 1.10040 0.95705 0.87886 0.24034 -0.02557 0.30701 1.15977 0.83028 0.89257 0.73718 0.91198 1.15170 0.86188 -0.13180 0.27838 0.27736 1.15948 0.83091 0.85892 0.78299 0.84044 1.19167 0.98501 0.11877 0.51816 0.20199 1.17426 0.81401 0.76050 0.35974 0.88351 0.91359 0.81525 -0.04469 0.10224 0.22645 1.17422 0.81423 0.72541 0.65859 0.86866 0.92646 0.89686 0.09661 0.16742 0.11611 1.17452 0.81396 0.78979 0.37225 0.92205 0.85071 0.74028 0.01509 0.11957 0.21673 1.17440 0.81394 0.77506 0.28996 0.91312 0.86119 0.77514 0.14567 -0.03637 0.17903 1.17434 0.81404 0.77430 0.32955 0.88179 0.89586 0.79352 -0.04133 0.24933 0.21361 1.17422 0.81438 0.72802 0.67630 0.91126 0.93958 0.87081 0.20332 0.23839 0.13549 1.17450 0.81424 0.78558 0.48765 0.93745 0.86777 0.73929 0.16991 0.18125 0.19972 0.50450 0.26457 0.50685 0.26445 0.51302 0.26229 0.51343 0.25317 0.51024 0.24133 0.48012 0.15944 0.50865 0.24119 0.49691 0.19713 0.49690 0.19707 0.5607 4.5485 0.3045 4.5930 -71.1515 -95.5782 -79.0413 -5.5846 -0.7329 -1.5412 10.7721 -13.6545 2.8824 -5.5846 -0.7329 -1.5412 25.9324 -25.2005 19.3864 8.1282 8.4358 6.2348 7.6555 -11.4627 7.2660 -1.9775 -2467.8652 -1357.5156 -162.0122 -75.0523 -7.5540 -121.4245 -51.0168 3.9704 -34.1174 -642.2166 -455.9929 -209.8467 -6.2982 -11.8547 2.8575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.12179999999995 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447990 0.000000 2.860249 1.349598 0.000000 2.821837 5.047714 4.881182 0.000000 3.697476 4.985966 4.202592 2.369100 0.000000 3.730123 3.612414 2.389700 4.208045 2.463233 0.000000 4.235753 6.446804 6.186719 1.417567 2.857293 5.148869 0.000000 1.374704 2.743544 2.450474 2.433307 2.447587 2.471487 3.771942 0.000000 2.481895 2.464317 3.723705 5.163026 6.139065 5.608285 6.529324 3.710638 0.000000 1.355279 1.411349 2.395425 4.173507 4.754278 4.106836 5.589222 2.307067 1.505508 0.000000 2.463188 4.199085 3.755540 1.368262 1.359609 2.839852 2.462610 1.457649 4.943828 3.665134 0.000000 2.458415 2.361099 1.405531 3.709855 2.797101 1.385456 4.922615 1.430860 4.223670 2.721442 2.460419 0.000000 3.443795 3.150374 4.368571 5.980996 6.923807 6.305311 7.306937 4.567818 1.553296 2.528047 5.771568 4.973607 0.000000 4.096585 4.664264 3.589759 3.604039 1.383229 1.350446 4.238365 2.721886 6.325124 4.836803 2.334227 2.303183 7.062934 0.000000 3.270948 2.624840 3.935975 5.986972 6.801633 6.018734 7.360843 4.374626 1.104903 2.132821 5.675013 4.668055 2.178052 6.857458 0.000000 2.569580 3.366624 4.509228 4.867276 6.230723 6.112729 6.143645 3.928430 1.103187 2.132874 4.935489 4.744295 2.196474 6.638527 1.794494 0.000000 3.346712 3.598894 4.627892 5.534773 6.600412 6.256330 6.779820 4.415147 2.206231 2.813516 5.443471 4.982422 1.104677 6.862699 3.104381 2.548221 0.000000 4.374246 4.113671 5.389295 6.837009 7.946251 7.382113 8.123612 5.581927 2.193045 3.479904 6.747632 6.036140 1.103947 8.133669 2.506927 2.541727 1.788809 0.000000 3.876983 2.878823 4.028873 6.506319 7.098556 6.118747 7.865269 4.775537 2.197805 2.780672 6.081704 4.865415 1.103695 7.029047 2.527822 3.110828 1.792671 1.790531 0.000000 2.434906 4.853131 4.965814 1.023086 3.282945 4.775727 2.093401 2.588143 4.503513 3.757444 2.063239 4.003747 5.322583 4.397022 5.366868 4.058251 4.875340 6.086830 5.978534 0.000000 5.190830 5.636479 4.466302 4.459661 2.095272 2.082509 4.843727 3.816170 7.402465 5.907206 3.301565 3.293792 8.112383 1.094477 7.906665 7.731579 7.900300 9.191905 8.025423 5.335984 0.000000 4.718863 6.806476 6.440617 2.022482 2.857773 5.201568 1.030482 4.118694 7.045834 6.044496 2.763267 5.135630 7.661945 4.190009 7.934391 6.749520 7.037545 8.521889 8.146531 2.766249 4.667306 0.000000 4.720755 6.810440 6.445705 2.022754 2.860967 5.206650 1.030461 4.122098 7.054069 6.046515 2.765751 5.140438 7.974529 4.194223 7.786457 6.679576 7.546113 8.801589 8.504184 2.765734 4.671546 1.690125 0.000000 1.1388939 0.4980612 0.3587477 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4837 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -654.300584947029 -654.360230460211 -0.059645513182 -654.430705329268 -0.070474869057 -654.029387425382 0.401317903886 -654.427304837872 -0.397917412490 -654.476272454188 -0.048967616316 -654.476818666648 -0.000546212460 -654.476895000734 -0.000076334086 -654.476900164674 -0.000005163940 -654.476901827695 -0.000001663021 -654.476947964780 -0.000046137085 -654.476948125571 -0.000000160791 -654.476948067402 0.000000058169 -654.476948216112 -0.000000148710 -654.476948225440 -0.000000009328 -654.476948226224 -0.000000000784 -654.476948226264 -0.000000000040 -654.476948226286 -0.000000000022 -654.476948226 18 6.518241939943e+02 -3.224482018375e+03 1.068205416475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20605920e-01 1.78951562e+00 1.19813073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009424668 0.009928365 0.000152021 -0.075944026 0.043715190 0.013081354 0.072725340 -0.050953195 -0.014418489 -0.008955343 0.003708813 0.001246300 0.001175482 0.005598619 0.000685467 -0.005149226 -0.011117977 -0.000734208 0.013224209 -0.002851321 -0.001663970 0.003114745 -0.000363584 -0.001105829 0.001056177 0.001085673 0.015219490 0.001868905 -0.002067277 0.004263859 0.001263089 -0.004135244 -0.000458436 0.002341032 0.009681721 0.000908126 -0.007978337 -0.001291711 -0.009071396 -0.000645806 0.004137405 0.000581891 0.002684589 -0.000287999 -0.004952346 0.002802327 -0.004950573 -0.003406306 0.003543157 0.003214498 -0.002608195 -0.004105238 0.002567776 0.001590452 0.000081282 -0.003711012 -0.000372591 -0.000032035 -0.008730803 -0.001048263 -0.006866176 0.003513298 0.001159109 -0.003291573 0.002221710 -0.003977008 -0.002337240 0.001087629 0.004928970 0.075944026 0.015924053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.486713141826 -654.486721197929 -0.000008056103 -654.486720311220 0.000000886709 -654.486721308092 -0.000000996872 -654.486721381414 -0.000000073321 -654.486721384439 -0.000000003026 -654.486721384861 -0.000000000421 -654.486721384921 -0.000000000061 -654.486721384942 -0.000000000020 -654.486721384940 0.000000000001 -654.486721385 10 6.516363141335e+02 -3.221839799290e+03 1.067007949836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 V V V V V -14.082163 -14.069900 -14.064227 -14.054224 -14.042133 -14.027597 -14.020468 -10.021067 -10.002298 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-0.04842 0.10172 0.21980 1.17423 0.81422 0.72608 0.66097 0.86707 0.92723 0.89331 0.09793 0.16772 0.12092 1.17453 0.81397 0.79095 0.36239 0.91636 0.85551 0.73898 0.02991 0.09054 0.21800 1.17439 0.81392 0.77657 0.27955 0.91600 0.86668 0.77542 0.15621 -0.03798 0.18004 1.17434 0.81402 0.77724 0.31302 0.88418 0.89790 0.79356 -0.05785 0.24518 0.21560 1.17426 0.81439 0.72732 0.68669 0.90300 0.93633 0.86177 0.19977 0.23515 0.13965 1.17450 0.81421 0.78695 0.48239 0.94163 0.86985 0.73525 0.17539 0.18443 0.20260 0.50781 0.25890 0.51060 0.26099 0.51012 0.26960 0.51066 0.25961 0.50829 0.24433 0.48174 0.15752 0.51399 0.23270 0.49564 0.19429 0.49562 0.19418 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N N N C C C C C C C H H H H H H H H H -0.038352 -0.043421 -0.012391 -0.350645 -0.043017 0.026759 -0.495937 0.007927 -0.449675 0.008862 0.099212 -0.057187 -0.678345 -0.367197 0.233290 0.228414 0.220278 0.229732 0.247382 0.360735 0.253308 0.310073 0.310194 0.00000 2.72224725e-01 1.88764404e+00 1.31455202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6919 4.7979 0.3341 4.8590 -71.7765 -95.5087 -79.0884 -4.7811 -0.5992 -1.6369 10.3480 -13.3841 3.0361 -4.7811 -0.5992 -1.6369 25.1080 -21.2362 19.3914 11.4280 13.0455 7.0733 8.7670 -9.8567 6.9263 -1.8570 -2461.2424 -1376.0547 -163.1238 -52.3315 -5.1310 -99.4916 -53.3972 3.5142 -34.0768 -624.5964 -452.7625 -210.8425 -5.4202 -11.6814 7.9585 0 -654.4867214 2.152E-9 5.696E-5 7.6935039,-9.9507863,2.2572823,-3.5546559,-0.4454737,-1.2169584 C01 [X(C7H9N7)] 0.2722247 1.887644 0.1314552 @ -0.000059483 0.000021396 0.000004002 -0.000153807 0.000059064 0.000081240 0.000089483 -0.000102581 -0.000044416 -0.000072244 -0.000063720 0.000014223 0.000025201 -0.000041487 0.000028623 -0.000044610 -0.000039775 0.000034620 0.000107570 0.000047757 -0.000007148 0.000005598 -0.000103668 -0.000003617 0.000024675 -0.000009506 0.000190802 0.000073375 0.000054743 -0.000129912 -0.000019294 0.000051740 0.000011359 0.000067323 0.000087936 0.000014722 -0.000016105 0.000021755 -0.000100384 0.000028122 0.000058765 -0.000147074 -0.000008042 -0.000026606 -0.000052201 -0.000003506 -0.000004691 -0.000013928 0.000002486 0.000006973 0.000013743 0.000008389 0.000000553 0.000021062 0.000003528 0.000003599 0.000002761 -0.000006803 0.000007448 0.000010177 -0.000000553 -0.000018863 0.000041772 -0.000024042 -0.000006411 0.000006865 -0.000027262 -0.000004423 0.000022710 182.12179999999995 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000253412 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.12179999999995 0 1 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30134.inp" -scrdir="/scratch/" chk=000253412-Freq.chk nprocshared=4 mem=3GB #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 000253412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000073 0.093647 0.035581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.163088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.7088145483 158 372 158 50 50 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 23 23 23 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 0 0 182.12179999999995 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447990 0.000000 2.860249 1.349597 0.000000 2.821836 5.047714 4.881181 0.000000 3.697477 4.985966 4.202592 2.369100 0.000000 3.730123 3.612415 2.389701 4.208045 2.463233 0.000000 4.235753 6.446804 6.186719 1.417568 2.857293 5.148868 0.000000 1.374704 2.743544 2.450474 2.433306 2.447587 2.471487 3.771942 0.000000 2.481894 2.464317 3.723704 5.163025 6.139065 5.608284 6.529323 3.710638 0.000000 1.355279 1.411349 2.395425 4.173506 4.754278 4.106837 5.589222 2.307067 1.505507 0.000000 2.463188 4.199085 3.755540 1.368262 1.359610 2.839851 2.462610 1.457649 4.943828 3.665134 0.000000 2.458416 2.361099 1.405531 3.709855 2.797101 1.385456 4.922615 1.430860 4.223670 2.721443 2.460419 0.000000 3.443795 3.150374 4.368571 5.980996 6.923807 6.305311 7.306937 4.567818 1.553296 2.528047 5.771568 4.973606 0.000000 4.096585 4.664264 3.589760 3.604038 1.383229 1.350445 4.238365 2.721886 6.325123 4.836803 2.334227 2.303183 7.062934 0.000000 3.270949 2.624840 3.935975 5.986972 6.801634 6.018734 7.360844 4.374626 1.104904 2.132821 5.675013 4.668055 2.178052 6.857458 0.000000 2.569580 3.366624 4.509228 4.867275 6.230724 6.112729 6.143645 3.928430 1.103187 2.132874 4.935489 4.744295 2.196475 6.638527 1.794494 0.000000 3.346711 3.598894 4.627892 5.534773 6.600413 6.256330 6.779819 4.415147 2.206231 2.813516 5.443471 4.982422 1.104677 6.862699 3.104382 2.548222 0.000000 4.374246 4.113671 5.389295 6.837008 7.946251 7.382113 8.123612 5.581926 2.193045 3.479904 6.747632 6.036140 1.103947 8.133669 2.506926 2.541727 1.788809 0.000000 3.876982 2.878823 4.028872 6.506318 7.098556 6.118747 7.865269 4.775536 2.197805 2.780671 6.081703 4.865414 1.103695 7.029047 2.527822 3.110828 1.792671 1.790531 0.000000 2.434906 4.853131 4.965813 1.023086 3.282945 4.775726 2.093401 2.588143 4.503513 3.757444 2.063239 4.003747 5.322584 4.397021 5.366868 4.058252 4.875340 6.086830 5.978533 0.000000 5.190830 5.636479 4.466302 4.459661 2.095272 2.082509 4.843727 3.816171 7.402464 5.907207 3.301565 3.293792 8.112383 1.094477 7.906666 7.731579 7.900300 9.191905 8.025422 5.335984 0.000000 4.718863 6.806476 6.440616 2.022482 2.857773 5.201567 1.030482 4.118694 7.045834 6.044496 2.763267 5.135630 7.661945 4.190009 7.934391 6.749520 7.037545 8.521889 8.146530 2.766249 4.667305 0.000000 4.720756 6.810441 6.445705 2.022755 2.860968 5.206650 1.030462 4.122099 7.054070 6.046515 2.765751 5.140439 7.974530 4.194223 7.786458 6.679577 7.546114 8.801589 8.504184 2.765734 4.671546 1.690126 0.000000 C7H9N7 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 0 0 182.12179999999995 AuxInfo=1/0/N:13,9,14,10,8,11,12,7,5,6,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,13.2,14.2/rA:23N2N2N2NN2N2NC3CC3C3C3CC3HHHHHHHHH/rB:;s2;;;;s4;s1;;s1s2s9;s4s5s8;s3s6s8;s9;s5s6;s9;s9;s13;s13;s13;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1388941 0.4980612 0.3587477 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= 5253 NPrTT= 27349 LenC2= 4837 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -654.313276733020 -654.297327260433 0.015949472587 -654.219121137406 0.078206123027 -654.369007968360 -0.149886830955 -654.430735249449 -0.061727281089 -654.474977946588 -0.044242697139 -654.484134576219 -0.009156629630 -654.486296992560 -0.002162416341 -654.486482393709 -0.000185401149 -654.486530213861 -0.000047820153 -654.486538451419 -0.000008237558 -654.486539928222 -0.000001476802 -654.486682716527 -0.000142788305 -654.486682949708 -0.000000233181 -654.486682860289 0.000000089419 -654.486683010583 -0.000000150294 -654.486683034454 -0.000000023871 -654.486683035077 -0.000000000624 -654.486683035163 -0.000000000085 -654.486683035201 -0.000000000039 -654.486683035 20 6.516365056159e+02 -3.221840258670e+03 1.067008255471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.74D+02 1.45D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 2.60D+02 3.62D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.69D+00 1.56D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.56D-03 4.01D-03. 55 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 3.40D-07 5.47D-05. 13 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 3.65D-11 6.56D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 4.28D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.688 0.458 138.024 5.464 2.835 66.727 363.944 -20.728 344.618 20.346 12.300 108.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.900S 2018-02-12T16:22:19.000+01:00 -14.08215 -14.06990 -14.06422 -14.05422 -14.04213 -14.02759 -14.02046 -10.02106 -10.00229 -10.00109 -9.99416 -9.98799 -9.92042 -9.90076 -0.98636 -0.95742 -0.91724 -0.89291 -0.84084 -0.79245 -0.75625 -0.70976 -0.67786 -0.64432 -0.61136 -0.58067 -0.54779 -0.53197 -0.52005 -0.48632 -0.48586 -0.46644 -0.44387 -0.41881 -0.41056 -0.40445 -0.38934 -0.36370 -0.34489 -0.33419 -0.32149 -0.31350 -0.29880 -0.28949 -0.28680 -0.26657 -0.23869 -0.23231 -0.22908 -0.19549 -0.14462 -0.10225 -0.06078 -0.02042 0.03192 0.05884 0.07692 0.09043 0.09621 0.10052 0.11364 0.12734 0.13266 0.13902 0.14388 0.15665 0.15804 0.16233 0.17793 0.18654 0.19247 0.20015 0.21999 0.22736 0.23753 0.24550 0.26138 0.26851 0.27324 0.27881 0.28582 0.28881 0.30158 0.31710 0.31843 0.33036 0.34229 0.36258 0.37460 0.37885 0.39823 0.40367 0.41451 0.41803 0.42529 0.43382 0.45615 0.45705 0.47657 0.48356 0.50356 0.51530 0.52080 0.53265 0.55004 0.56139 0.56928 0.58776 0.62082 0.63618 0.63873 0.65929 0.66964 0.67439 0.68884 0.71281 0.73309 0.77587 0.79799 0.81368 0.84669 0.87798 0.91564 0.91738 0.93486 0.94735 0.95206 1.00088 1.04163 1.06661 1.07726 1.08551 1.10160 1.12025 1.13262 1.16485 1.26044 1.30744 1.35497 1.37289 1.40731 1.42030 1.48097 1.52065 22.31723 22.42061 22.44780 22.55591 22.58232 22.63612 22.65391 31.38179 31.39912 31.44270 31.49420 31.50191 31.51882 31.54646 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 22 23 N N N N N N N C C C C C C C H H H H H H H H H -0.038494 -0.043499 -0.012423 -0.350676 -0.043038 0.026731 -0.495929 0.008052 -0.449680 0.009056 0.099165 -0.057245 -0.678380 -0.367074 0.233294 0.228413 0.220291 0.229738 0.247390 0.360742 0.253313 0.310062 0.310191 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 N N N N N N N C C C C C C C -0.038494 -0.043499 -0.012423 0.010065 -0.043038 0.026731 0.124324 0.008052 0.012028 0.009056 0.099165 -0.057245 0.019039 -0.113761 0.00000 3.85896728e-01 -1.87231762e+00 -4.62631620e-04 1.85687895e+02 4.58391418e-01 1.38023620e+02 5.46351506e+00 2.83463370e+00 6.67267873e+01 -73.1371 -13.2417 -2.8211 -0.0007 -0.0007 -0.0004 6.7011 20.7879 57.2463 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 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