Gaussian 09 GINC-KIMIK2030 CBGUSER 000248815 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.15599999999995 0 1 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19484.inp" -scrdir="/scratch/" chk=000248815.chk nprocshared=4 mem=7GB #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 000248815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 6 9 3 10 11 11 16 17 11 18 19 7 10 8 12 9 13 14 15 1.752 1.7389 1.377 1.3103 1.3348 1.4252 1.0146 1.0202 1.4174 1.0186 1.0123 1.3671 1.4515 1.4439 1.0828 1.3612 1.0821 1.076 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 11 11 16 11 11 18 1 1 7 6 6 8 7 7 9 1 1 8 2 2 6 3 3 4 1 2 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 9 10 11 16 17 17 18 19 19 7 10 10 8 12 12 9 13 13 8 14 14 6 15 15 4 5 5 92.984 115.2317 116.8409 115.4258 114.0136 111.1089 115.0316 117.3238 112.1856 109.7604 119.0428 131.1968 113.3634 124.2808 122.3558 113.6383 121.4366 124.9251 110.2539 121.1849 128.5613 118.3373 125.0356 116.6271 116.8392 128.2938 114.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 10 3 3 2 2 16 16 17 17 18 18 19 19 1 1 10 10 1 1 7 7 6 6 12 12 7 7 13 13 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 9 9 3 10 10 11 11 11 11 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 7 10 8 14 11 6 15 4 5 3 5 3 5 3 4 3 4 8 12 8 12 2 15 2 15 9 13 9 13 1 14 1 14 -0.0222 -179.9742 0.0263 -179.985 -172.4652 -178.5213 1.4563 -167.4837 15.3398 -135.9887 41.5701 -5.5722 171.9866 -17.4367 165.3389 -152.701 30.0747 0.0127 -179.907 179.957 0.0373 -175.8704 4.1501 4.1895 -175.79 0.0072 -179.9795 179.9287 -0.058 -0.0237 179.9886 179.9624 -0.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18782 LenC2= 3369 LenP2D= 11434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.02D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.01044 0.01454 0.01602 0.01703 0.01716 0.01792 0.01925 0.01932 0.01979 0.02054 0.02169 0.02281 0.02432 0.03397 0.05118 0.13993 0.15163 0.15985 0.16001 0.16032 0.16036 0.16198 0.16261 0.22083 0.22276 0.23539 0.24585 0.25049 0.25465 0.27618 0.28370 0.30508 0.32821 0.33598 0.35669 0.35780 0.36518 0.38244 0.38722 0.42969 0.43020 0.44450 0.44797 0.45405 0.46140 0.48369 0.51527 0.55545 0.64510 0.70869 RFO step: Lambda=-1.33205216D-07. 1 2 3 0.00113848 0.00000192 0.00000000 0.00000604 0.00000585 0.00000585 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.43708 3.38612 2.67174 2.50048 2.54963 2.61378 1.91963 1.92316 2.60307 1.93501 1.91856 2.64339 2.73746 2.71412 2.06334 2.62585 2.06549 2.05658 2.08462 1.57986 1.98374 1.92851 2.12929 2.02849 2.08628 1.97945 2.15273 2.11789 1.92302 2.07512 2.28504 1.98972 2.12462 2.16884 1.98519 2.15580 2.14219 1.94698 2.07999 2.25622 2.11551 2.09557 2.07211 2.04556 2.16041 2.07721 0.00022 -3.14136 -0.00037 3.14108 -3.12858 3.14028 -0.00064 -3.07829 0.06537 -2.83898 0.30065 0.00411 -3.13945 -0.03551 3.10818 -2.90603 0.23767 -0.00003 -3.14112 3.14155 0.00046 -3.14138 -0.00045 0.00022 3.14115 -0.00026 -3.14152 3.14082 -0.00045 0.00043 -3.14100 -3.14149 0.00027 0.00006 0.00006 0.00010 0.00007 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00021 -0.00023 0.00006 -0.00006 0.00013 0.00005 0.00004 -0.00002 0.00002 -0.00004 0.00010 -0.00011 -0.00003 0.00001 0.00008 0.00002 0.00004 0.00004 0.00002 0.00017 0.00013 -0.00006 -0.00001 0.00007 0.00000 0.00010 0.00034 -0.00006 0.00018 -0.00012 0.00005 -0.00014 0.00010 0.00007 0.00011 -0.00017 -0.00007 0.00011 -0.00004 0.00017 -0.00024 0.00007 0.00010 -0.00008 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00020 0.00000 0.00007 -0.00050 -0.00077 -0.00027 -0.00001 0.00004 0.00029 0.00078 0.00051 -0.00128 -0.00156 0.00001 0.00006 -0.00002 0.00003 0.00075 0.00069 0.00078 0.00071 -0.00003 0.00004 -0.00009 -0.00001 0.00005 0.00001 -0.00003 -0.00006 0.00016 0.00015 0.00002 0.00006 0.00010 -0.00022 -0.00010 -0.00009 -0.00009 -0.00005 -0.00006 0.00001 -0.00018 -0.00026 0.00001 -0.00004 0.00001 -0.00004 -0.00001 -0.00020 -0.00026 0.00001 0.00012 0.00017 0.00023 0.00005 0.00037 0.00058 0.00008 -0.00002 -0.00006 0.00002 -0.00021 0.00019 -0.00002 0.00018 -0.00016 0.00012 -0.00020 0.00008 -0.00010 -0.00006 0.00016 -0.00015 0.00007 0.00008 -0.00049 -0.00032 0.00054 0.00025 -0.00105 0.00068 -0.00005 -0.00001 0.00017 -0.00163 -0.00179 0.00036 0.00019 0.00116 0.00134 -0.00292 -0.00274 0.00033 0.00030 0.00013 0.00010 0.00062 0.00135 0.00083 0.00156 0.00008 -0.00011 0.00011 -0.00008 -0.00047 -0.00014 -0.00028 0.00005 0.00033 0.00036 -0.00021 0.00012 0.00004 -0.00010 -0.00005 -0.00005 -0.00011 -0.00003 -0.00011 0.00012 -0.00028 -0.00029 0.00003 0.00004 0.00003 -0.00001 0.00002 -0.00018 -0.00010 0.00013 0.00009 0.00018 0.00033 0.00006 0.00048 0.00094 0.00002 0.00016 -0.00018 0.00007 -0.00036 0.00029 0.00005 0.00029 -0.00034 0.00005 -0.00009 0.00004 0.00007 -0.00030 0.00023 -0.00005 0.00000 0.00005 -0.00048 -0.00028 0.00051 0.00025 -0.00124 0.00068 0.00001 -0.00050 -0.00060 -0.00189 -0.00180 0.00039 0.00048 0.00194 0.00184 -0.00420 -0.00430 0.00034 0.00036 0.00012 0.00014 0.00137 0.00204 0.00161 0.00227 0.00005 -0.00007 0.00003 -0.00009 -0.00042 -0.00013 -0.00031 -0.00001 3.43741 3.38648 2.67153 2.50059 2.54967 2.61368 1.91958 1.92311 2.60296 1.93498 1.91845 2.64350 2.73717 2.71383 2.06336 2.62589 2.06551 2.05657 2.08464 1.57968 1.98364 1.92864 2.12938 2.02868 2.08661 1.97951 2.15322 2.11882 1.92304 2.07528 2.28487 1.98979 2.12426 2.16913 1.98524 2.15609 2.14186 1.94703 2.07990 2.25626 2.11558 2.09526 2.07234 2.04551 2.16041 2.07726 -0.00025 3.14154 0.00014 3.14133 -3.12982 3.14096 -0.00063 -3.07880 0.06477 -2.84087 0.29885 0.00450 -3.13896 -0.03357 3.11002 -2.91023 0.23337 0.00031 -3.14077 -3.14152 0.00060 -3.14000 0.00159 0.00183 -3.13976 -0.00021 -3.14159 3.14085 -0.00053 0.00001 -3.14113 3.14139 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000027 0.005169 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.876357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 6 9 3 10 11 11 16 17 11 18 19 7 10 8 12 9 13 14 15 1.8188 1.7919 1.4138 1.3232 1.3492 1.3832 1.0158 1.0177 1.3775 1.024 1.0153 1.3988 1.4486 1.4362 1.0919 1.3895 1.093 1.0883 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 2 11 11 16 11 11 18 1 1 7 6 6 8 7 7 9 1 1 8 2 2 6 3 3 4 1 2 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 9 10 11 16 17 17 18 19 19 7 10 10 8 12 12 9 13 13 8 14 14 6 15 15 4 5 5 90.5193 113.6599 110.4953 121.9996 116.2242 119.5353 113.4139 123.3426 121.3459 110.1812 118.8954 130.9234 114.0027 121.7318 124.2655 113.7432 123.5182 122.7387 111.5537 119.1747 129.2716 121.2098 120.067 118.7231 117.2018 123.7825 119.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 10 3 3 2 2 16 16 17 17 18 18 19 19 1 1 10 10 1 1 7 7 6 6 12 12 7 7 13 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 9 9 3 10 10 11 11 11 11 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 7 10 8 14 11 6 15 4 5 3 5 3 5 3 4 3 4 8 12 8 12 2 15 2 15 9 13 9 13 1 14 1 0.0128 180.0133 -0.0212 179.9705 -179.2544 179.9248 -0.0367 -176.3731 3.7452 -162.6614 17.2262 0.2353 -179.8771 -2.0346 178.0857 -166.503 13.6173 -0.0018 -179.9732 -180.0023 0.0263 -179.9877 -0.0257 0.0129 -180.0251 -0.0148 -179.9961 179.9558 -0.0256 0.0244 -179.9662 180.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.15599999999995 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.968568 0.000000 5.029165 1.377004 0.000000 7.378168 3.596839 2.351724 0.000000 6.729343 2.854352 2.476961 2.394887 0.000000 1.751958 2.372633 3.613081 5.935680 5.057748 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74102 1.22739 0.97717 1.00767 1.08995 0.83572 1.79125 1.80058 1.80602 0.21112 0.20955 0.20953 0.61875 0.74057 0.79910 0.27622 0.54245 0.83148 1.15981 0.83027 0.89400 0.76800 0.87950 1.15291 0.86202 -0.04167 0.28340 0.29618 1.15976 0.83033 0.88819 0.74848 0.85075 1.10093 0.96457 -0.04878 0.28891 0.33788 1.15925 0.83116 0.83679 0.75738 0.95203 1.01275 1.13942 0.18294 0.26267 0.46222 1.15920 0.83124 0.83341 0.74180 1.00693 0.93541 1.17552 0.21449 0.17394 0.52022 1.17434 0.81400 0.75494 0.56855 0.89038 0.89699 0.84295 -0.07015 -0.04775 0.28366 1.17434 0.81413 0.75186 0.50688 0.91174 0.92443 0.79747 0.12001 0.07831 0.21747 1.17439 0.81420 0.75912 0.43687 0.90506 0.93110 0.78997 0.01547 0.07915 0.23605 1.17433 0.81420 0.75854 0.61241 0.93961 0.86968 0.83845 0.17926 0.04984 0.30337 1.17437 0.81414 0.76735 0.46965 0.88261 0.93773 0.78042 0.01078 0.22385 0.20843 1.17453 0.81456 0.79249 0.20619 0.87250 0.83048 0.78719 0.03220 0.12180 0.18415 0.51416 0.21298 0.51680 0.23501 0.51173 0.21302 0.50962 0.25874 0.50125 0.20367 0.49200 0.18967 0.48884 0.17815 0.49956 0.19407 -2.5635 1.9243 -0.3347 3.2228 -45.5509 -63.3374 -78.0023 -1.4022 2.2854 1.5609 16.7460 -1.0406 -15.7054 -1.4022 2.2854 1.5609 -121.1185 40.4675 6.1846 -36.0765 16.9229 -15.3092 -15.2062 4.2392 6.3037 -1.1991 -2716.4282 -438.8378 -103.1885 138.0526 112.7400 107.3907 -1.2722 28.4192 -4.3559 -577.4636 -694.7755 -107.2365 15.3450 -0.9548 46.1401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.061962 0.000000 5.092403 1.413825 0.000000 7.424176 3.556974 2.332295 0.000000 6.617500 2.617569 2.405131 2.378837 0.000000 1.818823 2.415728 3.660160 5.941897 4.860854 0.000000 2.649578 3.051459 4.453494 6.554233 4.995967 1.398820 0.000000 2.640263 4.451972 5.834267 7.980083 6.413644 2.377814 1.436249 0.000000 1.791858 4.956955 6.224157 8.501983 7.243069 2.564750 2.366590 1.389541 0.000000 2.820079 1.323196 2.291561 4.617544 3.939954 1.448601 2.590336 3.793165 3.973699 0.000000 6.276809 2.270472 1.349208 1.383150 1.377486 4.685670 5.199795 6.631861 7.223437 3.460090 0.000000 3.702758 2.891672 4.284710 6.142242 4.299485 2.180701 1.091870 2.240731 3.397378 2.926692 4.761108 0.000000 3.694730 5.271189 6.680175 8.719629 6.953544 3.405608 2.234101 1.093009 2.183628 4.772169 7.347035 2.654580 0.000000 2.509254 6.030978 7.273157 9.566257 8.330731 3.624568 3.422225 2.242696 1.088295 5.001056 8.300144 4.412266 2.670643 0.000000 2.925167 2.104844 2.466841 4.720951 4.584877 2.202560 3.532582 4.561308 4.439966 1.103133 3.799660 4.000771 5.606367 5.364470 0.000000 8.326778 4.369581 3.255480 1.015823 2.629987 6.780320 7.277295 8.712288 9.322538 5.509534 2.105729 6.759167 9.385387 10.397768 5.681324 0.000000 7.412191 3.854200 2.466373 1.017691 3.277034 6.106325 6.904771 8.296204 8.662554 4.695024 2.047635 6.638907 9.120730 9.695152 4.557657 1.756937 0.000000 5.918323 2.167290 2.541365 3.262843 1.023963 4.114182 4.070348 5.465176 6.373746 3.431876 2.016667 3.306742 5.956816 7.455918 4.265369 3.630541 4.057119 0.000000 7.586802 3.611719 3.322608 2.642282 1.015256 5.810921 5.835015 7.225679 8.132781 4.934633 2.113189 5.042200 7.677988 9.216914 5.575850 2.528996 3.643778 1.777875 0.000000 3.1797545 0.3643866 0.3270177 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3741 NPrTT= 18782 LenC2= 3362 LenP2D= 11431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.07D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -849.517921311643 -849.617335788424 -0.099414476782 -849.748054995838 -0.130719207413 -849.754821078591 -0.006766082753 -849.779862299183 -0.025041220593 -849.783261675512 -0.003399376329 -849.783510978893 -0.000249303381 -849.783532473549 -0.000021494656 -849.783540189178 -0.000007715629 -849.783601065214 -0.000060876036 -849.783600858262 0.000000206951 -849.783601116460 -0.000000258198 -849.783601208271 -0.000000091811 -849.783601229330 -0.000000021059 -849.783601229874 -0.000000000544 -849.783601229946 -0.000000000072 -849.783601229955 -0.000000000009 -849.783601230 17 8.470460496192e+02 -3.250243636532e+03 9.279594327134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00856974e+00 7.57070541e-01 -1.31678517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008383995 -0.046039960 -0.007091833 -0.000081934 0.019480844 -0.002105706 -0.020824146 -0.013406974 0.003878101 0.016007763 0.003895261 -0.010609621 0.008123903 -0.016207682 0.011990394 -0.020830362 -0.010112118 -0.000222885 0.015898659 0.028124064 0.003014815 -0.019499912 0.024772296 0.004677752 0.014525603 -0.002786809 -0.001101533 0.014275617 -0.000245974 -0.000598836 -0.012315864 0.004263004 -0.001618258 -0.005634759 0.002664094 0.000793485 0.005684260 0.005250537 0.000588333 0.007460418 -0.003299657 -0.000871832 -0.007056403 0.000442809 0.000130129 -0.008057535 0.008255997 -0.002945994 0.006255429 -0.002333405 0.005768232 0.008712802 -0.004160253 -0.005665896 -0.011027534 0.001443925 0.001991152 0.046039960 0.011847101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.798852065727 -849.798861573004 -0.000009507277 -849.798861569397 0.000000003607 -849.798861652413 -0.000000083016 -849.798861671138 -0.000000018724 -849.798861675185 -0.000000004048 -849.798861675302 -0.000000000116 -849.798861675335 -0.000000000033 -849.798861675333 0.000000000002 -849.798861675 9 8.466659471947e+02 -3.243539181107e+03 9.249712526710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -88.108505 -14.023207 -14.016077 -14.009698 -13.986620 -10.007112 -9.930487 -9.922282 -9.922146 -9.906061 -9.899908 -7.710156 -5.731995 -5.727270 -5.721831 -0.920329 -0.859752 -0.809455 -0.796983 -0.736476 -0.664823 -0.655781 -0.580432 -0.543200 -0.513189 -0.505159 -0.493876 -0.462423 -0.437649 -0.431195 -0.421724 -0.374185 -0.362199 -0.347427 -0.336973 -0.335590 -0.298461 -0.298120 -0.283694 -0.233096 -0.221166 -0.219308 -0.176951 -0.160627 -0.072841 -0.006436 0.005147 0.025625 0.042551 0.057571 0.061999 0.078739 0.099776 0.120028 0.129985 0.141239 0.149811 0.167262 0.180309 0.196913 0.214101 0.241087 0.258065 0.280882 0.289769 0.296452 0.300474 0.303829 0.312049 0.323157 0.343637 0.362818 0.372840 0.382433 0.397290 0.402787 0.408443 0.427653 0.435596 0.445056 0.452537 0.459541 0.469942 0.479755 0.497079 0.504237 0.518487 0.526027 0.566311 0.597550 0.601959 0.620207 0.624963 0.634420 0.641767 0.666029 0.687977 0.710032 0.768833 0.774278 0.856756 0.879345 0.889911 0.893977 0.924298 0.957725 0.964845 1.000617 1.020143 1.074452 1.117449 1.134630 1.198901 1.221509 1.276408 1.369457 1.391691 1.415440 1.510123 5.096131 5.121555 5.236628 7.429256 22.328516 22.363918 22.470437 22.588215 22.660043 22.729910 31.414226 31.471609 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22733 0.97795 1.00735 1.09195 0.85876 1.79055 1.79863 1.80640 0.21145 0.21012 0.20978 0.60600 0.71144 0.79911 0.31400 0.54551 0.85940 1.15986 0.83025 0.89473 0.78212 0.88005 1.13287 0.85902 -0.01778 0.28602 0.31088 1.15987 0.83023 0.89402 0.78059 0.82750 1.06905 0.98315 -0.02069 0.28304 0.34960 1.15905 0.83141 0.82123 0.71915 0.95263 0.99409 1.21108 0.16716 0.22563 0.54101 1.15904 0.83143 0.82110 0.71391 1.01405 0.94524 1.20235 0.22950 0.16561 0.53911 1.17444 0.81402 0.75172 0.59197 0.87237 0.87272 0.83152 -0.06135 -0.05279 0.29377 1.17437 0.81417 0.75222 0.51438 0.91157 0.91271 0.79269 0.10847 0.06962 0.23045 1.17442 0.81423 0.75952 0.44883 0.90358 0.92188 0.78291 0.00977 0.06772 0.24542 1.17443 0.81421 0.75647 0.63115 0.92262 0.84471 0.82628 0.18334 0.04765 0.31738 1.17436 0.81417 0.76532 0.47732 0.88045 0.93801 0.78416 -0.00267 0.22603 0.21327 1.17449 0.81457 0.79601 0.14491 0.87634 0.84954 0.78899 0.01489 0.10543 0.17305 0.51024 0.22917 0.51170 0.24693 0.50748 0.22956 0.50989 0.25437 0.49364 0.19621 0.48616 0.17771 0.47331 0.16882 0.49385 0.20183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N N C C C C C C H H H H H H H H 0.233229 -0.118023 -0.156361 -0.622421 -0.621324 -0.088385 -0.280631 -0.128288 -0.518257 -0.270427 0.261768 0.260590 0.241373 0.262954 0.235733 0.310147 0.336130 0.357869 0.304324 0.00000 -1.49370056e+00 1.00563589e+00 -1.08751897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7966 2.5561 -0.0276 4.5770 -38.5180 -64.0918 -78.3148 -3.6422 0.6915 0.6336 21.7902 -3.7836 -18.0066 -3.6422 0.6915 0.6336 -171.6601 42.4788 1.0864 -34.7365 31.1068 -5.8557 -18.7750 6.7995 2.6139 -1.6613 -2444.8821 -459.6313 -86.7127 57.7173 47.9169 93.5193 2.4085 7.8768 -0.5637 -574.7601 -691.1313 -108.3826 7.0533 -5.8093 32.3059 0 -849.7988617 7.363E-9 4.764E-5 16.2004885,-2.8130351,-13.3874534,-2.707894,0.5140954,0.4710429 C01 [X(C6H8N4S1)] -1.4937006 1.0056359 -0.0108752 @ 0.000022745 -0.000105900 0.000003523 0.000033396 0.000090763 -0.000024368 -0.000060271 -0.000070584 -0.000021393 -0.000008519 -0.000020322 -0.000014719 -0.000001009 0.000079970 0.000068537 -0.000121681 0.000016464 -0.000005965 0.000130820 0.000027799 0.000013297 -0.000119323 -0.000015604 0.000008206 0.000042315 0.000095942 -0.000010294 0.000133697 -0.000025736 -0.000010156 -0.000016387 0.000006777 0.000013491 -0.000031244 -0.000020865 0.000007853 0.000031258 -0.000015747 0.000003822 -0.000011730 -0.000019203 -0.000003758 -0.000025590 0.000009173 0.000018127 0.000019465 0.000005934 -0.000003312 -0.000005652 0.000021662 0.000010194 0.000000782 -0.000027794 -0.000033441 -0.000013074 -0.000032727 -0.000019645 160.15599999999995 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000248815 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.15599999999995 0 1 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29427.inp" -scrdir="/scratch/" chk=000248815-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 000248815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000145 0.000051 0.025989 0.008039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.1030758790 134 308 134 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.061963 0.000000 5.092403 1.413825 0.000000 7.424176 3.556973 2.332296 0.000000 6.617501 2.617569 2.405131 2.378837 0.000000 1.818823 2.415729 3.660160 5.941898 4.860854 0.000000 2.649578 3.051459 4.453494 6.554233 4.995967 1.398820 0.000000 2.640264 4.451972 5.834266 7.980083 6.413645 2.377813 1.436250 0.000000 1.791858 4.956956 6.224157 8.501983 7.243070 2.564751 2.366591 1.389541 0.000000 2.820079 1.323196 2.291561 4.617545 3.939955 1.448600 2.590335 3.793165 3.973699 0.000000 6.276808 2.270471 1.349208 1.383150 1.377487 4.685669 5.199794 6.631861 7.223437 3.460090 0.000000 3.702759 2.891672 4.284709 6.142242 4.299485 2.180701 1.091870 2.240731 3.397379 2.926692 4.761107 0.000000 3.694730 5.271189 6.680175 8.719629 6.953544 3.405608 2.234101 1.093009 2.183628 4.772169 7.347035 2.654580 0.000000 2.509254 6.030978 7.273157 9.566257 8.330731 3.624568 3.422225 2.242696 1.088294 5.001055 8.300143 4.412266 2.670643 0.000000 2.925166 2.104844 2.466841 4.720951 4.584877 2.202560 3.532582 4.561307 4.439966 1.103133 3.799660 4.000771 5.606367 5.364469 0.000000 8.326778 4.369581 3.255481 1.015823 2.629988 6.780321 7.277296 8.712288 9.322539 5.509535 2.105729 6.759168 9.385387 10.397769 5.681325 0.000000 7.412191 3.854200 2.466374 1.017691 3.277034 6.106325 6.904771 8.296204 8.662554 4.695024 2.047635 6.638907 9.120730 9.695152 4.557657 1.756937 0.000000 5.918323 2.167290 2.541366 3.262843 1.023964 4.114182 4.070347 5.465176 6.373746 3.431876 2.016668 3.306741 5.956815 7.455917 4.265370 3.630542 4.057119 0.000000 7.586802 3.611719 3.322608 2.642283 1.015256 5.810921 5.835014 7.225679 8.132782 4.934634 2.113190 5.042200 7.677988 9.216914 5.575851 2.528996 3.643778 1.777875 0.000000 C6H8N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:8,7,9,10,6,11,4,5,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:19SN2N2NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;;;s1;s6;s7;s1s8;s2s6;s3s4s5;s7;s8;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 3.1797538 0.3643866 0.3270176 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= 3741 NPrTT= 18782 LenC2= 3362 LenP2D= 11431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.07D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -849.542361310087 -849.637961323811 -0.095600013724 -849.753052989763 -0.115091665952 -849.757080341215 -0.004027351451 -849.792821543913 -0.035741202698 -849.798191468745 -0.005369924832 -849.798716329943 -0.000524861198 -849.798767299784 -0.000050969841 -849.798782733660 -0.000015433876 -849.798783320889 -0.000000587229 -849.798863914613 -0.000080593724 -849.798863986812 -0.000000072200 -849.798863882664 0.000000104148 -849.798864029732 -0.000000147068 -849.798864036356 -0.000000006623 -849.798864036978 -0.000000000623 -849.798864037012 -0.000000000034 -849.798864037021 -0.000000000009 -849.798864037 18 8.466659673628e+02 -3.243539099434e+03 9.249711921550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 1.34D+03 3.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 2.82D+02 2.79D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 1.29D+00 1.43D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 1.18D-03 5.73D-03. 45 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 3.29D-07 1.07D-04. 7 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 3.62D-11 7.93D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 3.95D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.132 -2.352 110.126 -0.322 0.138 43.616 603.288 3.618 237.461 -1.542 0.297 62.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.400S 2018-01-26T21:38:23.000+01:00 -88.10850 -14.02321 -14.01608 -14.00970 -13.98662 -10.00711 -9.93048 -9.92228 -9.92215 -9.90606 -9.89991 -7.71015 -5.73199 -5.72726 -5.72183 -0.92033 -0.85975 -0.80945 -0.79698 -0.73648 -0.66482 -0.65578 -0.58043 -0.54320 -0.51319 -0.50516 -0.49388 -0.46242 -0.43765 -0.43120 -0.42173 -0.37419 -0.36220 -0.34743 -0.33697 -0.33559 -0.29846 -0.29812 -0.28370 -0.23309 -0.22116 -0.21931 -0.17696 -0.16063 -0.07284 -0.00644 0.00515 0.02562 0.04255 0.05757 0.06200 0.07874 0.09977 0.12002 0.12998 0.14124 0.14981 0.16726 0.18030 0.19691 0.21409 0.24109 0.25807 0.28087 0.28975 0.29644 0.30048 0.30383 0.31206 0.32317 0.34358 0.36281 0.37283 0.38242 0.39729 0.40279 0.40844 0.42764 0.43560 0.44506 0.45254 0.45955 0.46994 0.47975 0.49707 0.50422 0.51848 0.52601 0.56632 0.59753 0.60198 0.62020 0.62496 0.63443 0.64177 0.66604 0.68797 0.71002 0.76884 0.77426 0.85675 0.87933 0.88991 0.89397 0.92429 0.95772 0.96484 1.00061 1.02015 1.07447 1.11745 1.13462 1.19889 1.22152 1.27641 1.36945 1.39170 1.41544 1.51012 5.09611 5.12155 5.23663 7.42925 22.32852 22.36392 22.47044 22.58822 22.66004 22.72991 31.41423 31.47161 31.50249 31.54868 191.68785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N N C C C C C C H H H H H H H H 0.233234 -0.118076 -0.156370 -0.622364 -0.621301 -0.088344 -0.280692 -0.128254 -0.518281 -0.270408 0.261719 0.260619 0.241366 0.262972 0.235746 0.310140 0.336121 0.357852 0.304321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N N N C C C C C C 0.233234 -0.118076 -0.156370 0.023898 0.040873 -0.088344 -0.020073 0.113112 -0.255309 -0.034662 0.261719 0.00000 1.55657487e+00 9.05202850e-01 1.90424769e-02 2.68131645e+02 -2.35172870e+00 1.10125748e+02 -3.22050256e-01 1.37673120e-01 4.36156455e+01 -12.0505 -5.7849 -0.0001 0.0016 0.0016 2.7765 37.8035 72.9751 76.2308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7770 72.9740 76.2238 163.3734 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