Gaussian 09 GINC-KIMIK2030 CBGUSER 000052803 EM64L-G09RevD.01 18-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 160.09639999999996 0 1 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26127.inp" -scrdir="/scratch/" chk=000052803.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 000052803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 9 12 10 12 6 9 14 7 10 15 8 12 16 17 18 19 20 21 22 11 11 13 1.3493 1.3467 1.3492 1.3465 1.3722 1.4163 1.0128 1.3721 1.4163 1.0129 1.3744 1.4119 1.013 1.019 1.0193 1.0189 1.0191 1.0191 1.0192 1.3798 1.38 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 9 7 7 10 8 8 12 3 3 17 4 4 19 5 5 21 1 1 3 2 2 4 9 9 10 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 9 14 14 10 15 15 12 16 16 17 18 18 19 20 20 21 22 22 3 11 11 4 11 11 10 13 13 2 5 5 114.9534 114.9601 121.5443 119.2978 117.1894 121.5419 119.2954 117.1899 121.7068 118.963 117.0456 108.6239 108.7043 105.9893 108.6319 108.7099 105.9985 108.5912 108.6618 106.0013 118.807 123.7518 117.4412 118.8263 123.7473 117.4263 115.639 122.1781 122.1829 126.9483 116.5181 116.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 12 12 10 10 9 9 14 14 6 6 14 14 10 10 15 15 7 7 15 15 12 12 16 16 8 8 16 16 1 1 3 3 2 2 4 4 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 9 9 12 12 10 10 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 3 11 2 5 4 11 1 5 17 18 17 18 1 11 1 11 19 20 19 20 2 11 2 11 21 22 21 22 1 2 1 2 10 13 10 13 9 13 9 13 179.9858 -0.0047 0.0217 -179.9643 179.9736 -0.0043 -0.0174 179.9687 -154.7636 90.3397 41.6491 -73.2477 -166.1084 13.8828 -2.1909 177.8003 -154.753 90.3322 41.6768 -73.238 -166.0992 13.8802 -2.199 177.7803 -156.6805 88.4484 40.9957 -73.8754 -166.1179 13.8946 -3.4723 176.5402 -0.0136 -179.9983 179.9957 0.011 0.0184 -179.9968 -179.9598 0.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3988 LenP2D= 13751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.68D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00346 0.01061 0.01477 0.01481 0.01560 0.01575 0.01650 0.01669 0.02041 0.02349 0.02354 0.02364 0.02389 0.02587 0.02766 0.02963 0.03545 0.04911 0.15409 0.15875 0.15925 0.16000 0.16007 0.16013 0.16035 0.16294 0.16829 0.17296 0.21956 0.22029 0.22198 0.23689 0.24855 0.25025 0.25132 0.25648 0.27417 0.35721 0.42474 0.43080 0.43727 0.44442 0.44459 0.44500 0.44624 0.44984 0.45428 0.45495 0.45702 0.46237 0.47784 0.48408 0.50555 0.52498 0.52757 0.53691 0.54866 0.57527 0.60771 RFO step: Lambda=-6.25653948D-08. 1 2 0.00084540 0.00000064 0.00000810 0.00000808 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.59266 2.58726 2.60243 2.58221 2.62997 2.63320 1.93857 2.62722 2.63418 1.93853 2.67164 2.62585 1.92448 1.92888 1.92907 1.92788 1.92795 1.94788 1.94806 2.67955 2.67230 2.05531 2.01415 2.01069 2.13882 2.12746 2.01689 2.14015 2.12644 2.01660 2.16834 2.05137 2.06348 2.03632 2.03652 2.04760 2.04250 2.04270 2.05508 1.92700 1.92771 1.91086 1.98630 2.15101 2.14587 1.98090 2.15292 2.14936 2.01798 2.13184 2.13337 2.21962 2.01485 2.04872 3.14084 -0.00040 0.00017 -3.14061 3.14135 -0.00046 0.00025 3.14101 -1.87515 1.86298 1.27365 -1.27141 -3.13727 0.00398 -0.00246 3.13879 -1.85198 1.84987 1.29041 -1.29093 3.14153 0.00016 -0.00081 3.14100 -1.05251 1.06346 2.08854 -2.07867 3.14030 -0.00056 -0.00075 3.14158 0.00021 3.14148 -3.14100 0.00027 0.00025 -3.14102 -3.14158 0.00033 -0.00004 0.00004 -0.00001 -0.00007 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00005 -0.00008 -0.00012 -0.00004 -0.00004 -0.00009 -0.00003 -0.00005 -0.00018 0.00005 -0.00001 -0.00002 -0.00008 -0.00001 -0.00007 -0.00007 -0.00007 -0.00004 -0.00009 0.00001 -0.00007 -0.00001 0.00007 -0.00017 0.00010 0.00006 -0.00016 0.00010 -0.00003 -0.00010 -0.00001 0.00018 0.00017 0.00029 0.00017 0.00012 0.00026 0.00013 0.00004 -0.00023 0.00008 0.00002 -0.00010 0.00007 -0.00003 -0.00004 0.00005 0.00001 -0.00005 0.00005 -0.00006 0.00001 0.00001 0.00012 -0.00005 -0.00029 -0.00006 0.00011 -0.00006 0.00019 0.00220 0.00107 0.00115 0.00002 -0.00071 -0.00082 0.00028 0.00017 0.00218 0.00114 0.00089 -0.00015 -0.00078 -0.00095 0.00043 0.00026 0.00020 0.00002 0.00004 -0.00014 0.00040 0.00018 0.00057 0.00035 -0.00008 -0.00007 0.00004 0.00005 -0.00004 -0.00005 0.00014 0.00013 -0.00008 0.00004 -0.00005 -0.00009 -0.00003 0.00007 0.00001 -0.00005 -0.00002 0.00002 -0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00005 0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00012 -0.00013 0.00013 0.00007 0.00000 0.00012 0.00008 0.00008 0.00020 0.00001 0.00006 0.00006 -0.00004 -0.00002 -0.00009 0.00005 0.00005 -0.00002 -0.00006 0.00007 0.00004 0.00003 -0.00007 0.00003 -0.00008 -0.00002 -0.00013 -0.00013 -0.00003 0.00008 0.00018 0.00054 0.00021 -0.00005 -0.00039 -0.00038 -0.00026 0.00018 0.00030 0.00058 0.00006 -0.00003 -0.00055 -0.00020 -0.00029 0.00037 0.00028 -0.00127 -0.00106 -0.00147 -0.00126 -0.00014 -0.00023 0.00006 -0.00003 0.00012 0.00009 -0.00001 -0.00004 -0.00006 -0.00002 0.00005 0.00008 -0.00008 0.00010 0.00000 -0.00017 -0.00016 0.00003 -0.00003 -0.00014 -0.00005 -0.00003 -0.00023 0.00003 0.00000 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 -0.00008 0.00000 -0.00007 0.00001 -0.00005 -0.00006 0.00011 -0.00017 0.00007 0.00002 -0.00015 0.00013 0.00003 0.00006 -0.00009 0.00030 0.00024 0.00029 0.00029 0.00019 0.00034 0.00032 0.00005 -0.00017 0.00014 -0.00002 -0.00012 -0.00002 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00009 -0.00003 -0.00006 0.00005 0.00004 -0.00007 -0.00042 -0.00018 0.00008 0.00001 0.00037 0.00274 0.00128 0.00109 -0.00037 -0.00109 -0.00108 0.00046 0.00047 0.00276 0.00120 0.00087 -0.00070 -0.00099 -0.00125 0.00080 0.00054 -0.00107 -0.00104 -0.00143 -0.00140 0.00027 -0.00005 0.00063 0.00032 0.00004 0.00002 0.00003 0.00000 -0.00010 -0.00008 0.00018 0.00021 2.59257 2.58736 2.60243 2.58204 2.62981 2.63323 1.93854 2.62708 2.63414 1.93850 2.67141 2.62587 1.92448 1.92886 1.92898 1.92787 1.92787 1.94786 1.94797 2.67955 2.67223 2.05532 2.01409 2.01064 2.13893 2.12728 2.01695 2.14017 2.12629 2.01673 2.16837 2.05143 2.06339 2.03662 2.03676 2.04789 2.04279 2.04289 2.05541 1.92732 1.92776 1.91069 1.98644 2.15099 2.14576 1.98088 2.15294 2.14937 2.01801 2.13179 2.13339 2.21970 2.01482 2.04867 3.14089 -0.00037 0.00010 -3.14103 3.14117 -0.00038 0.00026 3.14138 -1.87241 1.86425 1.27474 -1.27178 -3.13836 0.00289 -0.00200 3.13926 -1.84922 1.85107 1.29128 -1.29162 3.14055 -0.00109 -0.00001 3.14154 -1.05358 1.06242 2.08711 -2.08008 3.14057 -0.00061 -0.00011 -3.14129 0.00025 3.14150 -3.14097 0.00027 0.00015 -3.14110 -3.14140 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.003035 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623751e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 9 12 10 12 6 9 14 7 10 15 8 12 16 17 18 19 20 21 22 11 11 13 1.372 1.3691 1.3771 1.3664 1.3917 1.3934 1.0258 1.3903 1.3939 1.0258 1.4138 1.3895 1.0184 1.0207 1.0208 1.0202 1.0202 1.0308 1.0309 1.418 1.4141 1.0876 -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 = -0.0001|-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 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 9 10 6 6 9 7 7 10 8 8 12 3 3 17 4 4 19 5 5 21 1 1 3 2 2 4 9 9 10 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 9 14 14 10 15 15 12 16 16 17 18 18 19 20 20 21 22 22 3 11 11 4 11 11 10 13 13 2 5 5 115.4021 115.2043 122.5454 121.8944 115.559 122.6214 121.836 115.5426 124.2367 117.5346 118.2287 116.6725 116.6839 117.3187 117.0268 117.0379 117.7472 110.4089 110.4498 109.4844 113.8067 123.2437 122.9495 113.4973 123.3534 123.1493 115.6219 122.1452 122.233 127.1746 115.4422 117.3832 -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 12 12 9 9 12 12 10 10 9 9 14 14 6 6 14 14 10 10 15 15 7 7 15 15 12 12 16 16 8 8 16 16 1 1 3 3 2 2 4 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 9 9 12 12 10 10 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 3 11 2 5 4 11 1 5 17 18 17 18 1 11 1 11 19 20 19 20 2 11 2 11 21 22 21 22 1 2 1 2 10 13 10 13 9 13 9 179.957 -0.023 0.0095 -179.9436 179.9862 -0.0262 0.0143 179.9666 -107.4381 106.7408 72.9746 -72.8465 -179.7523 0.2278 -0.1407 179.8394 -106.1107 105.9896 73.9352 -73.9646 179.9966 0.009 -0.0466 179.9658 -60.3045 60.9318 119.6645 -119.0993 179.926 -0.0319 -0.0427 -180.0006 0.0122 179.9937 -179.966 0.0154 0.0141 -179.9674 -179.9995 -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 0 160.09639999999996 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409742 0.000000 2.380808 4.145561 0.000000 4.145596 2.380973 4.779424 0.000000 2.346291 2.346349 4.726900 4.727121 0.000000 3.633538 4.993788 1.372206 5.015765 5.949098 0.000000 4.993404 3.633449 5.015324 1.372059 5.949069 4.901707 0.000000 3.610866 2.751069 5.962481 4.970264 1.374421 7.127378 6.279350 0.000000 1.349286 2.729318 1.416325 3.628978 3.559159 2.433605 4.158555 4.697475 0.000000 2.729338 1.349182 3.629129 1.416344 3.559126 4.159155 2.433465 4.094305 2.335852 0.000000 2.406901 2.406968 2.389769 2.389798 4.096987 2.785674 2.785367 4.959345 1.379799 1.380034 0.000000 1.346707 1.346545 3.580668 3.580664 1.411926 4.698834 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-0.86361 -0.84835 -0.18791 -0.04247 -0.04035 0.16895 -0.08220 -0.02245 -0.08329 0.04181 0.08725 0.21659 -0.12073 -0.07390 -0.04859 0.02368 -0.02317 0.00769 -0.00474 0.00535 -0.03985 0.00736 -0.05697 0.03429 0.04508 -0.01037 -0.00948 0.00749 -0.00003 -0.00002 -0.00002 -0.00009 -0.00001 0.00004 -0.00005 0.00006 -0.00006 -0.00008 -0.00011 -0.00007 0.03023 -0.01266 0.04715 -0.04838 -0.00030 -0.06051 -0.01898 -0.08328 -0.04354 -0.02051 0.06707 0.02624 0.05011 0.04843 0.08042 -0.01818 0.11190 -0.17581 -0.05763 0.02312 0.02589 -0.01547 0.05085 -0.00677 0.07219 0.00981 0.03117 0.01099 -0.00886 0.03821 0.00195 0.07163 0.07987 -0.00291 -0.06076 -0.00348 0.00739 -0.06163 -0.01459 0.03635 0.02598 0.01592 0.01525 0.06788 0.04639 0.00907 -0.02274 0.01378 0.03107 -0.01067 -0.03919 -0.00938 -0.01620 0.02315 -0.03995 -0.01347 -0.01112 -0.02540 -0.05058 0.02341 0.00798 0.00123 0.00679 0.00695 0.05602 0.11452 -0.01928 0.02185 -0.03527 -0.01132 0.12651 0.02012 -0.11191 -0.01222 0.05857 -0.12099 0.10724 -0.02000 -0.11543 -0.19390 0.00801 0.06482 -0.03472 0.01390 -0.02924 0.04712 -0.11627 0.00957 -0.06352 -0.04414 0.09783 0.22056 0.02232 -0.18443 0.24998 0.24056 0.17684 0.41353 -0.18635 -0.46103 -0.80340 0.40448 0.03830 0.18884 -0.03467 0.18444 -0.00797 0.20750 0.23250 -0.06577 0.25607 -0.48166 -0.19211 0.21203 -0.23652 -0.01050 0.00712 -0.00061 0.00112 -0.00138 -0.00094 -0.00051 -0.00707 0.00771 0.00706 0.00196 -0.00201 -0.00431 0.00017 0.00020 0.00012 -0.00001 0.00002 0.00183 0.00032 -0.00005 -0.00029 0.00060 0.00072 0.00052 -0.00534 0.00082 -0.00506 0.00328 0.00552 -0.00451 -0.00670 -0.01568 -0.01187 -0.00844 0.03233 0.02027 0.03163 0.03286 0.05558 -0.01275 0.08042 -0.13166 -0.03481 0.00920 0.02146 -0.01462 0.04231 -0.00746 0.07681 0.01658 0.04838 0.00249 -0.03906 0.05389 0.00229 0.08373 0.10871 -0.00233 -0.23267 -0.06307 0.07478 -0.79772 -0.18353 0.45338 0.42383 0.11051 0.28829 1.09232 1.04051 0.11125 -0.26664 0.18644 0.28266 -0.10554 -0.38287 -0.16941 -0.09049 -0.16919 -0.51791 0.00891 -0.05278 -0.15240 -0.22960 -0.00403 -0.03153 0.01054 0.07701 -0.04692 0.19942 0.21075 -0.07087 0.01900 -0.13428 0.09998 0.40362 0.08526 -0.37434 -0.20351 0.14318 -0.49308 0.29689 -0.10042 -0.52865 -0.62452 -0.24037 0.04765 -0.03928 0.05414 0.36535 0.17680 -0.17306 0.06669 -0.32789 0.04040 -0.10646 -0.44386 -0.19118 0.24699 -0.07809 -0.22437 -0.28323 -0.54659 0.27677 0.91514 1.50069 -0.93780 0.09290 -0.14127 -0.19717 -0.35662 0.27556 0.10748 0.01941 0.32681 0.08929 0.13650 -0.25375 -0.03125 -0.08390 0.06441 -0.03550 0.03128 -0.00282 0.00605 -0.04552 0.01126 -0.06038 0.02668 0.04606 -0.00443 -0.01223 0.01046 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15951 0.83060 0.86718 0.69356 0.92487 1.11837 0.96126 -0.07488 0.29034 0.32739 1.15955 0.83052 0.87404 0.69703 1.03853 1.01074 0.94489 0.10618 0.06708 0.31221 1.15905 0.83128 0.81763 0.70477 0.88680 0.97434 1.25844 0.04868 0.21114 0.50664 1.15905 0.83128 0.81840 0.70419 0.90710 0.95982 1.25140 0.05812 0.20514 0.49969 1.15906 0.83130 0.82161 0.68941 0.91475 0.94807 1.25455 0.11722 0.12725 0.50632 1.15942 0.83095 0.85585 0.78764 0.84659 1.21234 0.98796 0.12726 0.50237 0.18463 1.15941 0.83095 0.85558 0.78715 0.98280 1.08202 0.98285 0.29386 0.34243 0.18000 1.15944 0.83091 0.85997 0.78124 0.89290 1.14437 1.00207 0.14600 0.44313 0.19972 1.17440 0.81412 0.77795 0.23723 0.86020 0.91501 0.78497 -0.07848 0.11453 0.19818 1.17440 0.81411 0.77855 0.23545 0.92204 0.85745 0.78152 0.04310 -0.00376 0.20145 1.17410 0.81419 0.74079 0.48326 0.96155 0.89681 0.86429 0.19571 0.03872 0.26947 1.17437 0.81436 0.77985 0.24580 0.85907 0.89007 0.80357 -0.00039 0.27197 0.19510 0.50419 0.17333 0.50152 0.21134 0.50044 0.20615 0.50182 0.20658 0.50981 0.21095 0.51117 0.21742 0.50970 0.21035 0.51140 0.21817 0.51154 0.21885 0.51248 0.22443 -0.7467 0.9189 -1.2478 1.7201 -52.0145 -46.0707 -70.1199 1.3336 -5.5762 4.1636 4.0539 9.9976 -14.0516 1.3336 -5.5762 4.1636 59.7227 -46.1024 -0.6122 -49.4326 70.0174 -8.5996 -0.1283 -1.9237 -4.7066 -6.9571 -1300.4837 -782.2417 -84.1941 -5.6847 -60.5856 10.8193 5.7913 -4.6476 6.2910 -350.9092 -281.2629 -206.1717 19.6656 10.3051 -1.4569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450009 0.000000 2.316752 4.177711 0.000000 4.175061 2.317413 4.927873 0.000000 2.332357 2.354696 4.648793 4.672094 0.000000 3.628388 5.115803 1.391720 5.297244 5.947357 0.000000 5.115569 3.629523 5.301724 1.390264 5.967364 5.306486 0.000000 3.670812 2.813779 5.975109 4.953475 1.413770 7.220954 6.334061 0.000000 1.371975 2.787393 1.393432 3.709779 3.570235 2.442348 4.325879 4.791853 0.000000 2.784509 1.377148 3.707322 1.393949 3.587238 4.319031 2.442412 4.189586 2.396771 0.000000 2.454764 2.457171 2.470134 2.469539 4.126475 2.913411 2.916719 5.070002 1.417958 1.414118 0.000000 1.369120 1.366446 3.559136 3.556418 1.389539 4.754373 4.753291 2.477914 2.316971 2.316554 2.737084 0.000000 3.440022 3.443304 2.765712 2.767509 5.214082 2.652380 2.659516 6.135197 2.198783 2.196204 1.087625 3.824709 0.000000 2.412473 4.666494 1.025846 5.755520 4.620583 2.120825 6.249374 6.016596 2.056077 4.452277 3.357439 3.776378 3.773653 0.000000 4.661603 2.409087 5.753879 1.025827 4.648555 6.244075 2.118899 4.628831 4.452346 2.056344 3.355567 3.770190 3.774899 6.506709 0.000000 2.482668 3.271579 4.681251 5.572724 1.018393 6.051571 6.816703 2.089746 3.846269 4.388475 4.685318 2.075235 5.755226 4.428507 5.626004 0.000000 4.236700 5.707986 2.062546 5.800043 6.529664 1.020719 5.718915 7.801435 3.100216 4.887236 3.506050 5.358544 3.150160 2.616601 6.755880 6.609037 0.000000 4.232256 5.701035 2.062749 5.793421 6.523264 1.020819 5.713315 7.793870 3.096383 4.880821 3.501069 5.352462 3.146362 2.616159 6.748852 6.603492 1.743657 0.000000 5.698642 4.235860 5.790394 2.064613 6.546403 5.702288 1.020191 6.879726 4.882447 3.095810 3.498274 5.352286 3.143355 6.746979 2.623527 7.394427 6.199264 5.943224 0.000000 5.697581 4.235640 5.789204 2.064762 6.546181 5.702636 1.020229 6.880311 4.881252 3.095251 3.497153 5.351652 3.142208 6.746427 2.623838 7.393985 5.949638 6.195184 1.746658 0.000000 4.023250 2.800385 6.253101 4.725705 2.019307 7.432135 6.098393 1.030776 5.013946 4.123484 5.122465 2.771529 6.146188 6.382358 4.308984 2.765480 8.101708 7.911017 6.513161 6.735322 0.000000 4.026749 2.808209 6.257931 4.734814 2.019859 7.439068 6.107575 1.030866 5.019377 4.131748 5.129811 2.775987 6.154026 6.386454 4.317873 2.763266 7.925981 8.101740 6.744064 6.522648 1.683461 0.000000 1.0095151 0.7341865 0.4282974 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3977 LenP2D= 13734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -595.351505788942 -595.384843226091 -0.033337437149 -595.549304334574 -0.164461108483 -595.555214925478 -0.005910590903 -595.566150614907 -0.010935689430 -595.566940066396 -0.000789451489 -595.566975804084 -0.000035737688 -595.566983832749 -0.000008028666 -595.566932937460 0.000050895290 -595.566932888298 0.000000049162 -595.566933143343 -0.000000255045 -595.566933185754 -0.000000042411 -595.566933191773 -0.000000006020 -595.566933192075 -0.000000000301 -595.566933192103 -0.000000000028 -595.566933192109 -0.000000000006 -595.566933192 16 5.937732906227e+02 -2.815589518432e+03 9.148062921918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93765326e-01 3.61512021e-01 -4.90918570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003100052 0.026018011 -0.001866350 0.009162069 -0.018745412 -0.000225524 0.056541558 0.002319626 -0.011122461 0.048286302 0.030060107 0.012625101 -0.041996860 0.016740497 0.008605501 -0.028335312 0.001205531 0.008204064 -0.023028619 -0.016366519 -0.009031051 0.026913977 -0.010333432 -0.007372173 -0.034531532 0.026599182 -0.004336805 -0.013332297 -0.039671311 0.004572384 -0.022085338 -0.006043345 -0.000436285 0.033536127 -0.002387382 0.005041329 -0.002892178 -0.000744850 -0.000237056 0.009742678 0.009260710 0.002124734 0.013664782 -0.002016466 -0.001312384 -0.007269427 0.012026098 -0.002251931 -0.009724256 -0.002997350 -0.013487669 -0.007827336 -0.006959939 0.017472919 -0.010224110 -0.003108785 0.013078766 -0.009696761 0.001517364 -0.017874920 0.007609273 -0.004571123 0.013890392 0.002387207 -0.011801210 -0.016060580 0.056541558 0.017683182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.613057402294 -595.613102139253 -0.000044736958 -595.613102275575 -0.000000136323 -595.613102667663 -0.000000392087 -595.613102802483 -0.000000134821 -595.613102816662 -0.000000014179 -595.613102816872 -0.000000000210 -595.613102817001 -0.000000000129 -595.613102816990 0.000000000010 -595.613102817011 -0.000000000020 -595.613102817 10 5.929635309386e+02 -2.799358493040e+03 9.071184862959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -14.031210 -14.030000 -14.017479 -14.012296 -14.012075 -13.999053 -13.965633 -13.963786 -9.975541 -9.961111 -9.960574 -9.871026 -0.917062 -0.902761 -0.897310 -0.853811 -0.796731 -0.742613 -0.706327 -0.694816 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22.349924 22.488241 22.552504 22.728845 31.399306 31.412913 31.436685 31.484467 31.499773 31.511136 31.573311 31.599794 22.047731 22.047684 22.047219 22.051201 22.051184 22.050606 22.046186 22.046023 15.957670 15.957361 15.957396 15.954097 1.883431 1.991337 1.975344 1.940528 2.038252 1.932597 2.022108 2.028191 1.764864 1.741458 1.783804 1.481397 1.646922 1.561483 1.320322 1.322589 1.693997 1.303731 1.752342 1.820487 1.684240 1.519919 1.179925 1.393841 1.378166 1.842798 1.705311 1.731255 1.759248 1.780704 1.825759 1.875451 1.585605 1.916053 1.816951 1.563045 1.570099 1.539188 1.478119 1.560460 1.565432 1.997624 1.285677 2.089497 1.419484 2.066235 1.389899 1.952301 1.583667 1.825967 1.990429 1.799019 1.885252 1.189798 1.226756 1.914086 2.047094 1.802305 1.414865 1.678460 1.371972 2.298263 1.836456 1.933374 1.551480 2.795508 2.430147 2.524959 2.449105 2.178704 2.428687 2.416909 2.054722 2.604515 1.805129 1.817648 2.099369 2.081670 2.781022 2.078588 2.463070 3.140239 1.820643 2.520867 1.961044 2.012106 2.100207 2.147026 2.297216 2.124879 2.718006 2.709679 2.758987 2.622616 2.820333 2.904185 3.219390 3.105263 2.812801 2.746435 2.717583 3.341708 2.974331 2.864483 2.667042 2.688057 3.040285 3.359125 2.876964 3.196029 3.590994 3.780537 3.680567 3.712325 3.870240 4.151128 57.406094 57.401365 57.401091 57.390648 80.087835 80.083327 80.087886 80.055618 80.053663 80.057354 80.073725 80.070930 5.929635309386D+02 PT1855.200S 2017-05-18T06:26:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N N N N C C C C H H H H H H H H H H -0.098195 -0.040777 -0.398772 -0.394189 -0.369549 -0.495008 -0.497049 -0.459756 0.201888 0.195694 -0.438903 -0.033742 0.322488 0.287142 0.293407 0.291600 0.279241 0.271406 0.279942 0.270427 0.269616 0.263090 0.00000 -13.99905 -13.96563 -13.96379 -9.97554 -9.96111 -9.96057 -9.87103 -0.91706 -0.90276 -0.89731 -0.85381 -0.79673 -0.74261 -0.70633 -0.69482 -0.65603 -0.56577 -0.55732 -0.50766 -0.49811 -0.47552 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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 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 -14.03121 -14.03000 -14.01748 -14.01230 -14.01208 -13.99905 -13.96563 -13.96379 -9.97554 -9.96111 -9.96057 -9.87103 -0.91706 -0.90276 -0.89731 -0.85381 -0.79673 -0.74261 -0.70633 -0.69482 -0.65603 -0.56577 -0.55732 -0.50766 -0.49811 -0.47552 -0.46990 -0.46849 -0.45594 -0.43921 -0.41958 -0.40556 -0.38374 -0.37434 -0.36597 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8 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15960 0.83052 0.87026 0.72482 0.90887 1.10158 0.96191 -0.05755 0.30831 0.33788 1.15961 0.83052 0.87100 0.71499 1.02128 0.99008 0.96009 0.16686 0.09064 0.34919 1.15907 0.83130 0.81609 0.70725 0.87244 0.97818 1.25683 0.05021 0.20554 0.48690 1.15907 0.83130 0.81628 0.70564 0.90426 0.94604 1.25695 0.09127 0.16173 0.48651 1.15909 0.83130 0.81938 0.69806 0.89945 0.96146 1.24477 0.11745 0.13337 0.49020 1.15912 0.83151 0.81949 0.72226 0.83335 1.29764 0.97521 0.13431 0.59776 0.20224 1.15910 0.83154 0.81775 0.71892 0.96768 1.16685 0.97629 0.27763 0.45536 0.20517 1.15941 0.83104 0.84981 0.76607 1.04253 1.01786 0.97122 0.41027 0.27272 0.18979 1.17448 0.81413 0.78311 0.24729 0.85601 0.90878 0.76554 -0.08819 0.08356 0.19994 1.17448 0.81412 0.78350 0.24747 0.90651 0.85641 0.76616 0.03146 -0.03897 0.20062 1.17417 0.81430 0.73730 0.48143 0.93672 0.87202 0.87496 0.19239 0.06717 0.28917 1.17442 0.81434 0.78245 0.23858 0.86559 0.88187 0.79033 0.01134 0.27655 0.19917 0.50473 0.20794 0.49151 0.20689 0.49195 0.20886 0.49138 0.18339 0.49765 0.20274 0.49762 0.20297 0.49735 0.20197 0.49733 0.20199 0.49950 0.20807 0.49953 0.20824 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 N N N N N N N N C C C C H H H H H H H H H H -0.146201 -0.154256 -0.363797 -0.359060 -0.354526 -0.572871 -0.576282 -0.510733 0.255358 0.258236 -0.439621 -0.034638 0.287330 0.301600 0.299189 0.325238 0.299603 0.299410 0.300686 0.300678 0.292434 0.292225 0.00000 -1.45491529e+00 -7.11429904e-01 2.53910912e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6980 -1.8083 0.0645 4.1170 -63.2412 -50.3242 -68.7825 -7.0585 -0.4730 1.3077 -2.4585 10.4584 -7.9999 -7.0585 -0.4730 1.3077 -80.2924 -45.3630 9.6407 -37.7108 2.7761 5.7397 -6.3324 -8.2094 2.5713 -1.7626 -1796.5162 -990.6778 -86.0222 -171.6345 34.5749 51.3656 -18.2740 28.4194 -25.2010 -368.3969 -260.4342 -206.5362 1.0780 10.9156 -1.2717 0 -595.6131028 3.884E-9 2.966E-5 -1.8278514,7.7755885,-5.947737,-5.2477941,-0.3516609,0.9722658 C01 [X(C4H10N8)] -1.4549153 -0.7114299 0.0253911 @ -0.000055065 0.000011393 0.000006610 0.000022716 0.000051296 -0.000001483 -0.000028415 -0.000019602 0.000011263 0.000003093 0.000021822 -0.000015745 0.000077941 -0.000050611 -0.000073972 0.000030225 0.000032042 0.000014087 0.000024634 -0.000005517 -0.000011051 -0.000083420 0.000053703 -0.000016955 0.000060713 0.000033753 -0.000025028 -0.000019167 0.000008479 0.000037582 0.000009613 -0.000020291 -0.000009475 -0.000009305 -0.000091284 0.000002129 -0.000005006 0.000008502 0.000002073 -0.000007186 -0.000001977 0.000005125 -0.000016422 -0.000007745 -0.000002253 -0.000009957 -0.000006473 0.000042474 -0.000001372 -0.000009670 -0.000007347 0.000000240 0.000007849 -0.000009955 -0.000009686 0.000014306 0.000009760 -0.000002436 0.000003074 0.000008020 0.000027688 -0.000013658 -0.000004536 -0.000009424 -0.000019392 0.000038679 160.09639999999996 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000052803 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H10N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.09639999999996 0 1 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27029.inp" -scrdir="/scratch/" chk=000052803-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 000052803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000057 0.008348 0.003042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.651000e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.6633845644 140 328 140 45 45 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 22 22 22 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 0 160.09639999999996 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450009 0.000000 2.316751 4.177710 0.000000 4.175061 2.317413 4.927873 0.000000 2.332357 2.354695 4.648792 4.672094 0.000000 3.628388 5.115803 1.391720 5.297244 5.947357 0.000000 5.115569 3.629523 5.301723 1.390265 5.967364 5.306486 0.000000 3.670812 2.813779 5.975109 4.953474 1.413771 7.220954 6.334061 0.000000 1.371975 2.787393 1.393432 3.709779 3.570235 2.442347 4.325878 4.791853 0.000000 2.784509 1.377148 3.707322 1.393949 3.587237 4.319030 2.442412 4.189586 2.396771 0.000000 2.454764 2.457171 2.470134 2.469539 4.126475 2.913411 2.916719 5.070002 1.417958 1.414117 0.000000 1.369120 1.366445 3.559135 3.556418 1.389539 4.754373 4.753291 2.477915 2.316971 2.316554 2.737084 0.000000 3.440022 3.443304 2.765712 2.767509 5.214081 2.652381 2.659515 6.135197 2.198783 2.196204 1.087625 3.824709 0.000000 2.412472 4.666494 1.025846 5.755520 4.620582 2.120825 6.249374 6.016595 2.056077 4.452276 3.357439 3.776377 3.773653 0.000000 4.661602 2.409087 5.753879 1.025826 4.648555 6.244075 2.118900 4.628830 4.452345 2.056345 3.355567 3.770190 3.774899 6.506709 0.000000 2.482668 3.271578 4.681251 5.572724 1.018393 6.051571 6.816703 2.089746 3.846270 4.388475 4.685318 2.075235 5.755226 4.428506 5.626003 0.000000 4.236699 5.707986 2.062546 5.800043 6.529663 1.020718 5.718914 7.801435 3.100216 4.887235 3.506050 5.358543 3.150160 2.616601 6.755879 6.609037 0.000000 4.232255 5.701035 2.062749 5.793421 6.523263 1.020819 5.713315 7.793870 3.096383 4.880820 3.501069 5.352461 3.146362 2.616159 6.748851 6.603491 1.743657 0.000000 5.698642 4.235861 5.790395 2.064613 6.546403 5.702289 1.020191 6.879726 4.882447 3.095810 3.498274 5.352286 3.143355 6.746980 2.623526 7.394427 6.199265 5.943224 0.000000 5.697581 4.235640 5.789203 2.064762 6.546181 5.702636 1.020228 6.880310 4.881252 3.095250 3.497152 5.351651 3.142207 6.746426 2.623838 7.393985 5.949637 6.195183 1.746657 0.000000 4.023250 2.800385 6.253100 4.725704 2.019308 7.432135 6.098393 1.030777 5.013946 4.123484 5.122465 2.771530 6.146187 6.382358 4.308983 2.765480 8.101708 7.911016 6.513160 6.735321 0.000000 4.026749 2.808208 6.257931 4.734814 2.019860 7.439068 6.107575 1.030866 5.019377 4.131748 5.129811 2.775987 6.154026 6.386454 4.317872 2.763267 7.925980 8.101740 6.744064 6.522648 1.683461 0.000000 C4H10N8 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 0 160.09639999999996 AuxInfo=1/0/N:11,9,10,12,6,7,8,1,2,3,4,5/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:22N2N2NNNNNNC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4;s5;s1s3;s2s4;s9s10;s1s2s5;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0095151 0.7341866 0.4282975 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= 4278 NPrTT= 22018 LenC2= 3977 LenP2D= 13734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -595.417325288946 -595.441065103712 -0.023739814766 -595.592773946862 -0.151708843150 -595.598395589627 -0.005621642766 -595.612095255060 -0.013699665432 -595.613016567086 -0.000921312027 -595.613060441937 -0.000043874850 -595.613067468305 -0.000007026368 -595.613069707588 -0.000002239284 -595.613069709306 -0.000000001717 -595.613069872887 -0.000000163582 -595.613069922556 -0.000000049668 -595.613069929401 -0.000000006846 -595.613069929459 -0.000000000058 -595.613069929487 -0.000000000028 -595.613069929492 -0.000000000005 -595.613069929 16 5.929637604756e+02 -2.799359073568e+03 9.071188585988e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.50D+02 9.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 7.58D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 4.61D-01 8.04D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.53D-04 1.87D-03. 47 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 4.36D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.64D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 3.37D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.69D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.688 -0.191 125.463 0.022 0.033 54.986 248.919 -3.826 237.371 -0.010 0.118 82.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.900S 2017-05-18T06:29:29.000+02:00 -14.03120 -14.02999 -14.01748 -14.01228 -14.01208 -13.99906 -13.96562 -13.96378 -9.97553 -9.96110 -9.96056 -9.87101 -0.91706 -0.90275 -0.89731 -0.85381 -0.79673 -0.74261 -0.70632 -0.69482 -0.65603 -0.56577 -0.55731 -0.50766 -0.49811 -0.47551 -0.46989 -0.46849 -0.45594 -0.43921 -0.41958 -0.40556 -0.38374 -0.37434 -0.36596 -0.29928 -0.28594 -0.23542 -0.20375 -0.20226 -0.19787 -0.19253 -0.18330 -0.18237 -0.16298 -0.01010 0.00017 0.05846 0.05912 0.07489 0.08585 0.09631 0.10597 0.11696 0.14595 0.14730 0.14964 0.16182 0.16307 0.17432 0.18052 0.20515 0.22598 0.24069 0.24254 0.27441 0.28945 0.29879 0.30795 0.33919 0.35035 0.35748 0.36163 0.36880 0.38435 0.40994 0.42698 0.43282 0.43649 0.44504 0.45443 0.47881 0.49308 0.49578 0.49824 0.50617 0.52392 0.54422 0.54984 0.55580 0.57554 0.57702 0.58265 0.61185 0.61795 0.65705 0.66221 0.68668 0.69451 0.70765 0.70992 0.72702 0.80081 0.82458 0.85885 0.87224 0.89773 0.90231 0.92940 0.93967 0.94830 0.95109 0.95512 0.96592 1.01094 1.01303 1.05500 1.08384 1.19132 1.21044 1.31336 1.32968 1.36329 1.40413 1.42320 1.44553 1.52393 1.56604 22.34993 22.48825 22.55251 22.72886 31.39931 31.41292 31.43668 31.48448 31.49977 31.51114 31.57332 31.59980 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 N N N N N N N N C C C C H H H H H H H H H H -0.146319 -0.154350 -0.363820 -0.359054 -0.354547 -0.572921 -0.576279 -0.510717 0.255505 0.258183 -0.439648 -0.034344 0.287258 0.301604 0.299171 0.325239 0.299603 0.299429 0.300673 0.300665 0.292438 0.292232 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N N C C C C -0.146319 -0.154350 -0.062216 -0.059883 -0.029309 0.026111 0.025060 0.073953 0.255505 0.258183 -0.152390 -0.034344 0.00000 1.39342071e+00 8.25526693e-01 2.48095023e-03 1.43687869e+02 -1.90902741e-01 1.25462938e+02 2.15550729e-02 3.28938636e-02 5.49862443e+01 -7.8730 -7.0494 -5.9835 -0.0011 -0.0009 -0.0004 69.8075 89.6921 110.1124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.7875 89.6864 110.1052 147.5558 160.4578 168.2924 175.7545 217.9318 231.0804 256.3483 286.0931 299.3008 324.9867 328.4745 384.5024 459.7043 506.7399 542.9679 594.5847 601.7508 605.0471 664.2028 676.4785 683.0345 725.1825 763.8800 807.5586 863.5002 913.5549 977.6901 1017.6224 1124.6191 1202.8664 1217.7179 1220.5983 1232.4397 1259.7957 1291.5799 1294.2277 1320.7078 1392.5876 1427.3853 1458.3291 1494.5602 1531.0544 1566.6422 1576.9571 1661.7491 1663.3879 1688.2364 3226.6138 3376.6644 3464.3442 3465.3846 3478.7457 3483.5456 3484.5788 3592.1542 3611.4576 3619.2248 3.9250 3.3611 3.5653 3.7753 3.9769 2.1571 1.4148 8.0691 6.0365 1.3783 2.8796 1.0733 1.2233 1.3290 5.0716 6.1429 7.2477 1.0897 6.5677 1.1092 1.1547 7.1371 4.9814 4.2015 4.3550 5.1894 1.9443 1.4960 9.3962 2.5982 4.9214 2.5257 4.4373 1.1884 1.1854 3.3033 2.9208 1.1492 3.1094 2.5017 2.1428 2.2233 2.9786 2.0443 3.8384 4.2857 4.3036 1.1625 1.2068 1.0627 1.0921 1.0424 1.0743 1.0725 1.0433 1.0983 1.0412 1.0787 1.1072 1.1077 0.0113 0.0159 0.0255 0.0484 0.0603 0.0360 0.0257 0.2258 0.1899 0.0534 0.1389 0.0566 0.0761 0.0845 0.4418 0.7649 1.0965 0.1893 1.3680 0.2367 0.2491 1.8551 1.3431 1.1549 1.3494 1.7841 0.7471 0.6572 4.6203 1.4633 3.0027 1.8821 3.7828 1.0382 1.0406 2.9562 2.7311 1.1295 3.0687 2.5709 2.4484 2.6689 3.7323 2.6905 5.3012 6.1974 6.3055 1.8914 1.9672 1.7846 6.6990 7.0027 7.5968 7.5881 7.4390 7.8526 7.4488 8.2011 8.5086 8.5485 10.8203 2.1526 15.6469 4.9347 5.4087 0.0146 20.2586 3.0161 2.0711 233.7341 161.9316 1.1115 133.7207 185.8480 22.4131 5.4751 3.9882 167.9238 40.3611 106.1186 61.0048 6.3890 0.1392 0.4977 16.9643 1.9435 165.9325 55.3904 0.0232 7.7343 0.0843 38.4325 9.6332 1.7972 1.7714 0.2907 3.2106 0.0104 0.1985 18.6593 33.1513 253.0252 363.5883 109.8328 37.4256 384.6360 606.7891 23.9351 118.0865 29.8158 0.6434 3.5003 28.7604 6.9691 9.7130 0.0087 5.9219 63.0351 3.8228 4.3057 7 7 7 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