Gaussian 09 GINC-KIMIK2157 CBGUSER 000012263 EM64L-G09RevD.01 17-Apr-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 94.0483 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5652.inp" -scrdir="/scratch/" chk=000012263.chk nprocshared=12 mem=21GB #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 000012263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 5 6 6 6 7 7 7 4 5 4 5 8 6 7 9 10 11 12 13 14 1.2278 1.2279 1.3934 1.3933 1.0174 1.5054 1.5052 1.0935 1.0935 1.0937 1.0936 1.0937 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 2 2 3 4 4 4 9 9 10 5 5 5 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 3 6 6 3 7 7 9 10 11 10 11 11 12 13 14 13 14 14 124.6868 117.6594 117.6536 126.0126 122.0072 111.9768 126.0233 122.0341 111.9426 109.7148 109.653 110.0392 109.0937 108.7898 109.5296 109.8573 109.8176 109.7383 109.5358 108.9254 108.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 1 6 1 6 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 14 -0.0093 179.3224 -179.842 -0.5103 0.0116 179.9352 179.8443 -0.2321 -5.9885 113.8099 -125.6521 174.6489 -65.5526 54.9853 -120.279 119.186 -0.5466 59.7939 -60.7411 179.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1562 LenP2D= 5860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.21D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00683 0.00697 0.01133 0.01763 0.01776 0.01780 0.03752 0.07092 0.07183 0.07456 0.07486 0.15920 0.16000 0.16000 0.16000 0.16005 0.16312 0.16585 0.21713 0.23526 0.25000 0.25001 0.25296 0.30269 0.31831 0.34388 0.34396 0.34410 0.34416 0.34454 0.34753 0.44485 0.46740 0.47074 0.86845 0.91985 RFO step: Lambda=-2.43147202D-07. 1 2 0.00039915 0.00000021 0.00000042 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.36389 2.36381 2.69400 2.69417 1.93574 2.89253 2.89256 2.07765 2.09044 2.08967 2.09010 2.09016 2.07755 2.24033 2.02160 2.02125 2.16229 2.15669 1.96418 2.16239 2.15725 1.96354 1.89635 1.93398 1.94818 1.89618 1.90169 1.88661 1.94154 1.94009 1.89644 1.88642 1.89954 1.89903 -0.00576 3.12804 3.13788 -0.01151 0.00035 3.14093 3.13990 -0.00270 -0.09311 1.98889 -2.19058 3.05625 -1.14494 0.95878 -2.10006 2.07998 -0.00928 1.04254 -1.06061 3.13332 -0.00008 -0.00008 -0.00005 -0.00005 -0.00010 0.00007 0.00008 -0.00008 0.00000 0.00003 0.00002 0.00001 -0.00008 -0.00001 0.00001 0.00001 0.00010 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00007 0.00003 0.00005 -0.00005 -0.00007 -0.00004 0.00005 0.00004 0.00007 -0.00004 -0.00006 -0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00017 -0.00016 -0.00013 -0.00014 -0.00017 0.00057 0.00057 -0.00006 -0.00002 0.00005 0.00002 0.00001 -0.00006 -0.00007 0.00003 0.00004 0.00025 -0.00017 -0.00008 0.00024 -0.00017 -0.00008 0.00017 0.00003 0.00007 -0.00008 -0.00028 0.00009 0.00006 0.00005 0.00017 0.00009 -0.00020 -0.00018 -0.00015 0.00051 -0.00017 0.00049 -0.00005 0.00005 -0.00003 0.00007 0.00002 0.00004 0.00022 -0.00063 -0.00061 -0.00044 0.00016 -0.00002 0.00006 0.00006 -0.00013 -0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00006 -0.00028 -0.00027 -0.00015 0.00002 0.00003 0.00002 0.00002 -0.00015 -0.00002 0.00001 0.00001 0.00018 -0.00007 -0.00011 0.00018 -0.00008 -0.00010 0.00021 0.00024 0.00015 -0.00017 -0.00022 -0.00022 0.00023 0.00017 0.00020 -0.00022 -0.00020 -0.00021 -0.00039 -0.00038 -0.00027 -0.00026 -0.00041 0.00024 -0.00053 0.00012 0.00081 0.00087 0.00085 0.00079 0.00086 0.00084 0.00020 0.00020 0.00022 -0.00044 -0.00044 -0.00042 -0.00013 -0.00013 -0.00015 -0.00014 -0.00023 0.00029 0.00030 -0.00021 0.00000 0.00007 0.00004 0.00003 -0.00021 -0.00009 0.00004 0.00005 0.00043 -0.00024 -0.00019 0.00043 -0.00025 -0.00018 0.00038 0.00027 0.00022 -0.00026 -0.00051 -0.00014 0.00029 0.00022 0.00037 -0.00013 -0.00040 -0.00039 -0.00054 0.00013 -0.00044 0.00023 -0.00046 0.00029 -0.00056 0.00019 0.00083 0.00091 0.00107 0.00016 0.00024 0.00040 0.00036 0.00018 0.00028 -0.00038 -0.00057 -0.00046 2.36376 2.36369 2.69385 2.69403 1.93551 2.89282 2.89286 2.07744 2.09044 2.08974 2.09014 2.09019 2.07734 2.24024 2.02164 2.02130 2.16272 2.15646 1.96399 2.16282 2.15700 1.96336 1.89673 1.93425 1.94841 1.89593 1.90118 1.88647 1.94183 1.94031 1.89681 1.88629 1.89914 1.89865 -0.00630 3.12817 3.13744 -0.01128 -0.00010 3.14123 3.13934 -0.00251 -0.09228 1.98980 -2.18950 3.05641 -1.14470 0.95918 -2.09969 2.08016 -0.00900 1.04216 -1.06117 3.13286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000047 0.001028 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.771477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 5 6 6 6 7 7 7 4 5 4 5 8 6 7 9 10 11 12 13 14 1.2509 1.2509 1.4256 1.4257 1.0243 1.5307 1.5307 1.0994 1.1062 1.1058 1.106 1.1061 1.0994 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 1 1 3 2 2 3 4 4 4 9 9 10 5 5 5 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 3 6 6 3 7 7 9 10 11 10 11 11 12 13 14 13 14 14 128.3617 115.8289 115.8093 123.8899 123.5695 112.5389 123.896 123.6013 112.5027 108.6529 110.8087 111.6227 108.6432 108.9586 108.0946 111.2421 111.1587 108.6581 108.0838 108.8357 108.8067 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 8 8 4 4 8 8 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 1 6 1 6 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 -0.3299 179.2237 179.7871 -0.6593 0.0201 179.9622 179.9031 -0.1548 -5.3348 113.9551 -125.5108 175.11 -65.6002 54.934 -120.3244 119.174 -0.5318 59.7332 -60.7683 -DE/DX = 0.0|-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 94.0483 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.825408 0.000000 2.336858 2.336952 0.000000 1.227847 2.912413 1.393367 0.000000 2.912225 1.227864 1.393332 2.468307 0.000000 2.394387 4.380478 2.403647 1.505366 3.744398 0.000000 4.380021 2.394553 2.402989 3.743896 1.505193 4.761505 0.000000 3.206879 3.206891 1.017400 2.071890 2.071797 2.478926 2.477932 0.000000 2.527380 5.018511 3.334247 2.138335 4.581917 1.093503 5.733054 3.547696 0.000000 3.062774 4.778131 2.713436 2.137567 4.039641 1.093522 4.887914 2.569033 1.781529 0.000000 3.129331 4.767589 2.639965 2.142611 3.986535 1.093743 4.792056 2.432183 1.778338 1.786539 0.000000 4.771599 3.100257 2.671662 4.009244 2.140047 4.831247 1.093586 2.491049 5.856429 4.709742 4.922851 0.000000 4.772402 3.094172 2.678252 4.013951 2.139641 4.845828 1.093715 2.505414 5.839077 5.070324 4.627096 1.786635 0.000000 5.018842 2.525809 3.335617 4.583141 2.138432 5.735559 1.093438 3.549604 6.655691 5.890718 5.813072 1.779663 1.779991 0.000000 5.4585404 1.7799842 1.3656280 -9.90924 -9.90921 -0.99383 -0.96850 -0.87702 -0.71673 -0.68101 -0.58671 -0.54416 -0.45391 -0.44049 -0.42725 -0.41269 -0.38396 -0.37354 -0.35766 -0.35709 -0.35619 -0.32103 -0.25868 -0.23330 -0.19598 -0.06633 -0.00201 0.03023 0.08964 0.09769 0.11872 0.12117 0.14098 0.16530 0.17198 0.17699 0.19079 0.21967 0.23003 0.24185 0.24367 0.24677 0.27555 0.30273 0.30658 0.33374 0.37220 0.38973 0.40748 0.50563 0.52879 0.54238 0.55209 0.58213 0.61547 0.64208 0.72525 0.75415 0.75852 0.76582 0.81705 0.82472 0.89841 0.94530 0.99057 1.02599 1.04572 1.05755 1.08378 1.10847 1.16341 1.26744 1.29695 1.63279 1.63979 22.38808 22.39492 22.60342 22.61417 31.43695 41.52581 41.52942 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 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 -18.75218 -18.75212 -14.05486 -10.01953 -10.01953 -9.90924 -9.90921 -0.99383 -0.96850 -0.87702 -0.71673 -0.68101 -0.58671 -0.54416 -0.45391 -0.44049 -0.42725 -0.41269 -0.38396 -0.37354 -0.35766 -0.35709 -0.35619 -0.32103 -0.25868 -0.23330 -0.19598 -0.06633 -0.00201 0.03023 0.08964 0.09769 0.11872 0.12117 0.14098 0.16530 0.17198 0.17699 0.19079 0.21967 0.23003 0.24185 0.24367 0.24677 0.27555 0.30273 0.30658 0.33374 0.37220 0.38973 0.40748 0.50563 0.52879 0.54238 0.55209 0.58213 0.61547 0.64208 0.72525 0.75415 0.75852 0.76582 0.81705 0.82472 0.89841 0.94530 0.99057 1.02599 1.04572 1.05755 1.08378 1.10847 1.16341 1.26744 1.29695 1.63279 1.63979 22.38808 22.39492 22.60342 22.61417 31.43695 41.52581 41.52942 -0.00163 0.58053 0.00000 -0.00002 -0.00006 0.00000 0.00000 -0.07230 -0.08404 0.04701 -0.02850 0.01036 0.01444 -0.02822 -0.02580 -0.00018 -0.02935 0.00060 -0.01280 0.03285 0.02695 0.03665 -0.00303 0.00009 -0.00001 0.00313 0.00403 -0.00002 -0.00016 0.00920 0.00753 -0.00707 -0.00932 -0.01375 -0.01031 -0.00754 -0.00762 0.00686 -0.02876 0.01930 -0.00391 0.03314 0.00425 0.03067 -0.00047 0.00284 0.01597 0.00486 -0.00164 -0.00038 -0.00177 -0.02481 0.00383 -0.01944 -0.02421 0.00384 -0.00975 -0.00626 -0.00727 -0.00175 -0.00470 0.00071 -0.01103 0.00374 0.00395 0.00877 0.00329 0.01311 -0.00046 -0.00017 -0.00027 -0.00462 0.00492 0.00344 0.01801 0.10809 0.10416 -0.00434 0.00509 0.00147 -0.00030 -0.00259 -1.23330 -1.21411 -0.00129 0.45930 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.09609 -0.11183 0.06272 -0.03827 0.01392 0.01946 -0.03795 -0.03467 -0.00023 -0.03940 0.00081 -0.01722 0.04399 0.03592 0.04897 -0.00404 0.00013 0.00000 0.00435 0.00537 -0.00003 -0.00023 0.01255 0.01017 -0.00901 -0.01262 -0.01837 -0.01373 -0.01013 -0.01015 0.00906 -0.03829 0.02588 -0.00517 0.04329 0.00551 0.03983 -0.00058 0.00289 0.02040 0.00686 -0.00273 -0.00044 -0.00268 -0.03518 0.00516 -0.02546 -0.03509 0.00209 -0.01268 -0.00677 -0.01093 -0.00292 -0.00796 0.00123 -0.01753 0.00556 0.00682 0.01393 0.00380 0.02027 -0.00081 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0.05112 0.32781 -0.36516 -0.08849 0.27864 -0.21021 0.36797 -0.39899 -0.10303 -0.34730 0.33328 -0.04499 0.23333 0.22442 -0.18024 -0.44535 -0.51597 -0.95434 -1.04882 -0.44407 0.08550 -1.29814 1.43493 -0.75136 -0.93535 -0.02973 -0.51579 0.13961 0.07217 -0.02076 -0.10317 -0.06270 -0.09696 -0.09007 -0.00057 0.00587 -0.00394 -0.00005 0.00004 -0.00002 -0.00017 -0.00004 -0.00006 -0.00024 0.00439 -0.00676 0.00132 0.05445 0.08146 0.08600 -0.01297 0.04744 -0.00102 0.03043 0.00053 -0.19648 -0.12232 0.15718 -0.04651 -0.00776 0.00059 -0.00016 0.02793 -0.00070 0.00061 0.00038 0.03884 -0.01409 0.00950 0.05759 -0.10881 -0.02772 0.07323 0.06948 -0.06384 0.01163 -0.03155 0.00164 -0.02294 -0.00442 -0.03043 0.00332 0.11725 0.09990 -0.01492 0.03332 -0.00117 0.01943 -0.01205 0.00235 0.05018 -0.08218 -0.03578 -0.09439 0.04388 -0.02808 -0.00413 -0.02202 0.00956 0.06337 0.16436 -0.02332 0.29015 -0.11065 -0.58719 0.07585 0.06470 -0.87788 -0.54156 0.59770 0.54242 0.34155 -0.07647 -0.03230 0.01164 0.00435 0.00897 0.00591 0.00135 -0.00395 -0.00014 0.00034 -0.00016 -0.00003 0.00003 0.00006 0.00008 0.00322 -0.00103 0.01566 0.00098 0.01005 0.01064 0.01494 0.02798 0.03290 -0.00069 -0.01007 0.00053 -0.10739 -0.06160 0.11311 -0.03780 -0.00459 -0.00003 0.00066 0.00570 -0.03482 0.00368 -0.00412 0.56667 -0.53428 -0.09752 0.50652 -1.16721 -0.33582 0.72627 0.71008 -0.68004 0.36331 -0.71244 0.00192 0.83205 0.17946 -0.72496 0.01805 0.99454 0.55591 -0.21999 0.31258 0.01001 -0.25485 -0.33937 0.06165 0.77142 -0.40893 -0.39549 -0.04448 -0.62449 -0.47043 0.13588 0.40181 -0.08106 -0.96465 -0.38904 -0.93548 -0.61691 0.48079 0.77561 -0.13331 -0.12853 1.57886 1.49497 -0.78381 -0.55754 -0.47710 0.19066 -0.04299 -0.04380 -0.02557 -0.10164 -0.08267 0.00260 0.02440 -0.01455 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13251 0.85916 0.98052 0.83996 1.33312 1.07449 0.97848 0.42300 0.19836 0.34872 1.13251 0.85916 0.98055 0.83996 1.33324 1.07452 0.97825 0.42296 0.19840 0.34880 1.15917 0.83108 0.83514 0.69060 0.99129 0.98964 1.15578 0.07774 0.15490 0.49318 1.17451 0.81420 0.79762 0.19662 0.88012 0.89093 0.72964 0.06641 0.04149 0.15257 1.17451 0.81420 0.79760 0.19681 0.88015 0.89096 0.72966 0.06624 0.04156 0.15278 1.17415 0.81426 0.72766 0.71030 0.91352 0.92050 0.92975 0.20395 0.21975 0.19406 1.17415 0.81426 0.72761 0.71055 0.91359 0.92098 0.92935 0.20462 0.22134 0.19216 0.49737 0.17219 0.50704 0.22012 0.50905 0.24965 0.51036 0.25905 0.50974 0.25478 0.50953 0.25388 0.50708 0.21988 0.0007 6.6598 -0.0094 6.6598 -38.7992 -44.9693 -40.4467 -0.0022 -0.0429 -0.0275 2.6059 -3.5642 0.9584 -0.0022 -0.0429 -0.0275 -0.0008 -0.3566 -0.2106 -0.0194 7.5907 0.0955 0.0259 -3.7505 0.1260 -0.1351 -746.5652 -265.1029 -49.8105 0.0781 1.0619 -0.0049 0.4551 -0.6823 -0.2954 -193.8054 -138.3365 -47.8086 -0.4924 0.0692 -0.0362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.918048 0.000000 2.363448 2.363561 0.000000 1.250917 3.009107 1.425604 0.000000 3.008991 1.250877 1.425695 2.566663 0.000000 2.454630 4.493371 2.459295 1.530661 3.847387 0.000000 4.493143 2.454973 2.458865 3.846990 1.530679 4.853781 0.000000 3.231884 3.231805 1.024350 2.086652 2.086518 2.507344 2.506267 0.000000 2.575821 5.134459 3.383926 2.151323 4.688233 1.099446 5.832341 3.577485 0.000000 3.141784 4.904098 2.789166 2.183958 4.153438 1.106214 4.986124 2.617092 1.791670 0.000000 3.209964 4.898378 2.721837 2.193891 4.104474 1.105804 4.893037 2.484009 1.794869 1.790633 0.000000 4.900981 3.180619 2.750390 4.124742 2.189304 4.929683 1.106034 2.540595 5.961515 4.813484 5.022814 0.000000 4.899820 3.173793 2.756871 4.129750 2.188279 4.945747 1.106065 2.554515 5.948006 5.171231 4.735227 1.790575 0.000000 5.134741 2.574662 3.385122 4.689198 2.151364 5.834386 1.099391 3.578920 6.762454 5.996078 5.921535 1.793637 1.793337 0.000000 5.2194628 1.6946716 1.3005955 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= 83 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1557 LenP2D= 5801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.61D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.120921473062 -361.178076040796 -0.057154567734 -361.299561837757 -0.121485796961 -360.739116831625 0.560445006132 -361.346260456150 -0.607143624524 -361.383638108767 -0.037377652618 -361.390328846512 -0.006690737745 -361.390800019922 -0.000471173410 -361.390816691982 -0.000016672060 -361.390932735536 -0.000116043554 -361.390932433645 0.000000301891 -361.390932822693 -0.000000389048 -361.390932822657 0.000000000037 -361.390932823089 -0.000000000433 -361.390932823225 -0.000000000136 -361.390932823233 -0.000000000008 -361.390932823235 -0.000000000002 -361.390932823 17 3.602418158616e+02 -1.443474858566e+03 4.231212943252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322515. IVT= 41258 IEndB= 41258 NGot= 2818572288 MDV= 2812156796 LenX= 2812156796 LenY= 2812149299 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86436994e-04 2.62015913e+00 -3.69846396e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.000854522 -0.037631791 0.000215906 0.000880715 -0.037582484 -0.000096558 0.000083978 -0.000482930 0.000118968 0.018665678 0.020643777 -0.000524266 -0.018702622 0.020514273 0.000023942 0.006489455 0.003100834 0.001785211 -0.006703942 0.003028800 -0.000093969 -0.000011429 0.003899419 0.000080634 0.002718232 -0.001912933 -0.000302363 0.002157411 0.006382348 -0.005674224 0.001601871 0.007715639 0.004394863 -0.001790857 0.007234330 -0.005041171 -0.001852784 0.007013860 0.005107249 -0.002681186 -0.001923143 0.000005776 0.037631791 0.010735818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -361.397029119379 -361.397056450574 -0.000027331195 -361.397055619796 0.000000830778 -361.397056732825 -0.000001113028 -361.397056763931 -0.000000031106 -361.397056767858 -0.000000003928 -361.397056767962 -0.000000000103 -361.397056767973 -0.000000000011 -361.397056767973 0.000000000000 -361.397056768 9 3.597587768897e+02 -1.430840332357e+03 4.171405762646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322515. IVT= 41258 IEndB= 41258 NGot= 2818572288 MDV= 2812156796 LenX= 2812156796 LenY= 2812149299 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= 3570 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 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 -18.755977 -18.755896 -14.055254 -10.025932 -10.025911 -9.917739 -9.917733 -0.978603 -0.957284 -0.861874 -0.708819 -0.677518 -0.582544 -0.529571 -0.454910 -0.429501 -0.428464 -0.406807 -0.384287 -0.373926 -0.358170 -0.356092 -0.352064 -0.318244 -0.254176 -0.233479 -0.200997 -0.074805 -0.013350 0.030932 0.086485 0.088425 0.112670 0.112949 0.140381 0.158554 0.164805 0.169554 0.179698 0.211529 0.230180 0.233897 0.243623 0.245832 0.277606 0.295248 0.296636 0.319002 0.351799 0.379736 0.390619 0.480364 0.510976 0.530847 0.541776 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1.53010 -0.64387 -0.50177 -0.46607 0.14616 -0.02413 -0.04185 -0.02641 -0.10219 -0.08548 0.00169 -0.02197 -0.01381 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13256 0.85912 0.98267 0.85230 1.33045 1.05749 0.97744 0.42940 0.20566 0.35494 1.13256 0.85912 0.98269 0.85228 1.33057 1.05754 0.97721 0.42932 0.20567 0.35497 1.15925 0.83107 0.83403 0.71807 0.97187 0.97968 1.14773 0.09017 0.16631 0.50042 1.17462 0.81421 0.79903 0.23086 0.85752 0.87955 0.71817 0.06755 0.03469 0.15679 1.17462 0.81421 0.79901 0.23107 0.85749 0.87954 0.71816 0.06750 0.03474 0.15694 1.17419 0.81431 0.72561 0.72343 0.90395 0.91034 0.92505 0.20328 0.21199 0.20156 1.17419 0.81431 0.72556 0.72370 0.90401 0.91065 0.92470 0.20385 0.21315 0.20013 0.49717 0.18157 0.50452 0.22330 0.50384 0.25417 0.50511 0.26143 0.50449 0.25817 0.50434 0.25735 0.50456 0.22314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.182036 -0.181957 -0.398603 0.267012 0.266719 -0.793712 -0.794255 0.321253 0.272176 0.241993 0.233462 0.237332 0.238308 0.272306 0.00000 1.32931673e-04 2.67881038e+00 -5.71799756e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 6.8089 -0.0145 6.8089 -38.0854 -45.1518 -40.8119 -0.0015 -0.0801 -0.0110 3.2643 -3.8021 0.5378 -0.0015 -0.0801 -0.0110 0.0178 2.6820 -0.2871 -0.0191 10.9551 -0.0022 0.0234 -3.0387 0.1113 -0.1072 -776.1230 -275.9684 -50.6663 0.0894 0.5330 -0.0082 0.5857 -0.9793 -0.2491 -200.4382 -145.0826 -49.2857 -0.4749 -0.0425 -0.0407 0 -361.3970568 7.748E-9 7.59E-5 2.4269175,-2.8267718,0.3998543,-0.001142,-0.059539,-0.0081973 C01 [X(C4H7N1O2)] 0.0001329 2.6788104 -0.005718 @ 0.000054052 0.000087041 0.000047432 -0.000055682 0.000088875 -0.000014779 0.000003021 0.000165283 0.000012568 -0.000187092 -0.000159776 -0.000096791 0.000186697 -0.000161902 0.000041047 0.000012200 -0.000097175 -0.000010018 -0.000007977 -0.000089257 -0.000012948 0.000000695 -0.000099921 0.000000475 -0.000034506 0.000091831 0.000002614 0.000030476 0.000016772 0.000009732 0.000055298 0.000024072 0.000021250 -0.000048332 0.000023236 -0.000005828 -0.000042382 0.000017094 0.000004964 0.000033531 0.000093827 0.000000282 94.0483 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000012263 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5039.inp" -scrdir="/scratch/" chk=000012263-Freq.chk nprocshared=8 mem=21GB #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 000012263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000076 0.062820 0.019336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.750297e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 292.5439148238 84 196 84 27 27 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.918049 0.000000 2.363448 2.363561 0.000000 1.250917 3.009107 1.425604 0.000000 3.008990 1.250877 1.425695 2.566662 0.000000 2.454630 4.493371 2.459295 1.530661 3.847387 0.000000 4.493143 2.454973 2.458865 3.846991 1.530680 4.853782 0.000000 3.231885 3.231805 1.024350 2.086652 2.086518 2.507345 2.506267 0.000000 2.575820 5.134458 3.383926 2.151323 4.688232 1.099446 5.832341 3.577485 0.000000 3.141783 4.904098 2.789166 2.183958 4.153437 1.106213 4.986124 2.617091 1.791670 0.000000 3.209964 4.898378 2.721836 2.193890 4.104474 1.105805 4.893037 2.484010 1.794869 1.790633 0.000000 4.900981 3.180618 2.750389 4.124741 2.189305 4.929683 1.106033 2.540594 5.961515 4.813483 5.022814 0.000000 4.899820 3.173793 2.756871 4.129750 2.188280 4.945747 1.106065 2.554515 5.948005 5.171231 4.735227 1.790575 0.000000 5.134742 2.574662 3.385123 4.689198 2.151365 5.834387 1.099391 3.578920 6.762454 5.996078 5.921536 1.793637 1.793337 0.000000 C4H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NC3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 5.2194629 1.6946714 1.3005954 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= 1596 NPrTT= 8169 LenC2= 1557 LenP2D= 5801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.61D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.126305441265 -361.173318812603 -0.047013371338 -361.301308065721 -0.127989253119 -360.691585457008 0.609722608714 -361.348877228100 -0.657291771092 -361.383240613348 -0.034363385248 -361.395885160956 -0.012644547607 -361.396923662750 -0.001038501794 -361.396950232524 -0.000026569774 -361.397056608289 -0.000106375765 -361.397055604967 0.000001003322 -361.397056745703 -0.000001140736 -361.397056760839 -0.000000015136 -361.397056768113 -0.000000007275 -361.397056768252 -0.000000000138 -361.397056768269 -0.000000000017 -361.397056768270 -0.000000000001 -361.397056768 17 3.597587771576e+02 -1.430840318662e+03 4.171405699128e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322319. IVT= 41062 IEndB= 41062 NGot= 2818572288 MDV= 2812156992 LenX= 2812156992 LenY= 2812149495 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7304408. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.42D-15 2.22D-09 XBig12= 1.01D+02 6.30D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 5.39D+01 1.76D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 1.37D-01 6.37D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 5.79D-05 1.38D-03. 23 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 8.86D-09 1.71D-05. 2 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 1.05D-12 2.42D-07. 1 vectors produced by pass 6 Test12= 3.42D-15 2.22D-09 XBig12= 2.06D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 194 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.071 0.001 63.021 0.053 -0.036 35.501 99.438 0.002 134.918 0.005 -0.023 52.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT138.600S 2017-04-17T01:44:19.000+02:00 -18.75598 -18.75590 -14.05525 -10.02593 -10.02591 -9.91774 -9.91773 -0.97860 -0.95728 -0.86187 -0.70882 -0.67752 -0.58254 -0.52957 -0.45491 -0.42950 -0.42846 -0.40681 -0.38429 -0.37393 -0.35817 -0.35609 -0.35206 -0.31824 -0.25418 -0.23348 -0.20100 -0.07481 -0.01335 0.03093 0.08648 0.08842 0.11267 0.11295 0.14038 0.15855 0.16480 0.16955 0.17970 0.21153 0.23018 0.23390 0.24362 0.24583 0.27761 0.29525 0.29664 0.31900 0.35180 0.37974 0.39062 0.48036 0.51098 0.53085 0.54178 0.57583 0.61751 0.63787 0.71575 0.74654 0.75619 0.76489 0.81373 0.82188 0.89332 0.94285 0.97943 1.01664 1.03160 1.04136 1.07343 1.10564 1.15166 1.25181 1.29203 1.62515 1.63827 22.37214 22.38188 22.58585 22.59835 31.43134 41.51805 41.52435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.182037 -0.181957 -0.398603 0.267012 0.266719 -0.793712 -0.794255 0.321253 0.272177 0.241993 0.233462 0.237332 0.238308 0.272306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.182037 -0.181957 -0.077349 0.267012 0.266719 -0.046080 -0.046308 0.00000 1.08294826e-04 -2.67881335e+00 3.97973941e-03 7.10709328e+01 8.81869055e-04 6.30211993e+01 5.29002013e-02 -3.55230970e-02 3.55011722e+01 -5.7287 0.0006 0.0010 0.0012 5.4171 9.4827 26.4314 40.0534 66.2904 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 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 26.0664 39.7056 66.2675 126.8704 176.7243 335.8511 374.1650 496.0510 546.4219 605.0970 637.3509 672.3701 861.2843 885.7468 999.3555 1000.6459 1032.2364 1032.9736 1196.4415 1206.9362 1374.4611 1376.1480 1413.1690 1450.0444 1461.9782 1466.9451 1468.1393 1654.6985 1689.8551 2987.1715 2987.4115 3073.0820 3073.3837 3135.2524 3135.6673 3510.1259 1.1946 1.1814 2.7496 3.1486 4.9443 3.6577 3.9855 3.9583 2.7698 2.8847 4.2624 1.1247 2.7998 4.3304 1.6973 2.5711 1.6911 1.7393 2.3486 4.2945 1.2372 1.2309 1.6034 1.0604 1.1513 1.0471 1.0528 4.8415 9.8127 1.0381 1.0381 1.0982 1.0982 1.0983 1.0983 1.0770 0.0005 0.0011 0.0071 0.0299 0.0910 0.2431 0.3287 0.5739 0.4873 0.6223 1.0201 0.2996 1.2237 2.0017 0.9987 1.5168 1.0617 1.0935 1.9808 3.6858 1.3771 1.3734 1.8866 1.3137 1.4498 1.3277 1.3370 7.8104 16.5096 5.4575 5.4583 6.1105 6.1117 6.3609 6.3626 7.8182 0.0165 0.0879 0.0055 0.0179 0.3133 0.8213 1.2652 21.8103 0.0007 4.9829 0.0389 91.7467 0.1800 9.8525 34.7432 1.8020 0.0560 19.9196 296.9043 0.0181 92.0213 43.4920 464.7482 27.3511 70.8476 19.5770 26.1639 7.7867 279.0830 0.6527 12.1034 0.2406 29.1167 9.0660 6.0540 8.8774 8 8 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.05 -0.01 -0.01 -0.09 0.06 0.14 0.14 -0.05 -0.12 0.17 0.24 -0.40 -0.36 -0.25 0.41 -0.35 0.00 0.00 0.43 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.11 -0.02 -0.03 -0.44 0.27 0.42 0.29 -0.21 -0.36 0.37 -0.13 0.15 0.09 0.12 -0.15 0.08 0.00 0.01 -0.24 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.02 -0.03 -0.01 -0.53 0.30 0.24 0.02 -0.24 -0.21 0.09 0.22 -0.14 0.00 -0.23 0.15 0.01 0.00 0.00 0.44 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 0.06 0.01 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 0.43 -0.02 0.00 -0.44 0.25 0.05 -0.14 -0.21 -0.04 -0.10 -0.22 0.04 -0.13 0.22 -0.03 -0.13 0.00 0.01 -0.42 0.28 0.03 0.00 -0.28 0.03 0.00 0.00 0.19 0.00 0.06 0.06 0.00 -0.06 0.06 0.00 -0.13 -0.17 0.00 0.13 -0.17 0.00 0.00 0.19 0.01 -0.01 -0.38 -0.05 -0.22 -0.13 0.02 -0.30 -0.18 0.02 0.27 -0.16 -0.01 0.26 -0.15 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