Gaussian 09 GINC-KIMIK2066 CBGUSER 000080077 EM64L-G09RevD.01 11-Jun-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:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7699.inp" -scrdir="/scratch/" chk=000080077.chk nprocshared=4 mem=3GB #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 000080077 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 4 4 4 5 7 7 7 5 6 6 13 14 5 6 8 9 7 10 11 12 1.2301 1.229 1.376 1.0147 1.0149 1.5144 1.5119 1.0956 1.0954 1.5063 1.0936 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 5 5 6 6 8 1 1 4 2 2 3 5 5 5 10 10 11 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 6 8 9 8 9 9 4 7 7 3 4 4 10 11 12 11 12 12 120.7812 122.7816 116.437 114.6537 108.4086 107.756 107.3134 110.4816 108.0335 122.6591 121.0658 116.2623 123.7344 122.6512 113.6131 109.7259 109.5896 109.583 108.7416 108.9641 110.2192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 6 6 8 8 9 9 5 5 8 8 9 9 1 1 1 4 4 4 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 4 2 4 1 7 1 7 1 7 2 3 2 3 2 3 10 11 12 10 11 12 -0.2262 -179.8271 179.948 0.3471 1.744 -179.5431 121.6026 -59.6845 -121.7073 57.0056 60.7937 -119.6004 -59.6722 119.9337 -177.2259 2.3799 -3.3134 -122.6477 116.2897 177.9517 58.6173 -62.4452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 1555 LenP2D= 5893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.07D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00156 0.00654 0.02184 0.02679 0.03022 0.03996 0.04534 0.06483 0.06890 0.07393 0.09567 0.14238 0.15021 0.16008 0.16161 0.16206 0.16899 0.20329 0.24591 0.25263 0.26315 0.28451 0.30159 0.32705 0.34156 0.34287 0.34376 0.34463 0.34964 0.44343 0.45191 0.46190 0.51832 0.84693 0.92063 RFO step: Lambda=-9.34396365D-08. 1 2 3 0.00148290 0.00000173 0.00000000 0.00000202 0.00000148 0.00000148 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 D21 D22 2.39206 2.39269 2.59734 1.92673 1.94262 2.89197 2.92794 2.08331 2.10003 2.86863 2.07979 2.09308 2.08969 2.06785 2.08423 2.12641 2.07316 1.93489 1.86686 1.86823 1.85689 1.85061 2.13434 2.11656 2.03222 2.16632 2.09439 2.02184 1.92843 1.91083 1.93654 1.90369 1.92096 1.86198 -0.02344 -3.12653 -3.06308 0.11701 0.59465 -2.55874 2.76855 -0.38484 -1.50462 1.62517 2.65267 -0.52573 0.44664 -2.73175 -1.52616 1.57863 0.16217 -1.93482 2.29780 -2.96775 1.21845 -0.83212 0.00015 0.00011 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00012 0.00008 0.00000 0.00007 0.00009 -0.00004 0.00011 -0.00009 0.00001 -0.00007 -0.00005 -0.00001 0.00003 -0.00002 -0.00003 -0.00022 -0.00037 0.00022 -0.00010 -0.00012 0.00020 0.00025 -0.00021 -0.00001 0.00023 0.00015 -0.00025 0.00008 0.00002 -0.00006 0.00005 -0.00002 0.00012 -0.00012 -0.00153 -0.00090 0.00150 0.00213 0.00181 0.00206 0.00153 0.00178 0.00189 0.00213 -0.00224 -0.00284 -0.00214 -0.00273 -0.00246 -0.00306 0.00264 0.00269 0.00284 0.00240 0.00245 0.00260 0.00011 0.00001 -0.00010 -0.00006 0.00001 -0.00020 -0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00013 -0.00028 0.00010 0.00025 0.00003 0.00011 -0.00015 -0.00011 -0.00018 0.00008 -0.00025 0.00017 0.00006 0.00010 -0.00016 -0.00007 0.00000 0.00013 -0.00012 0.00000 0.00007 0.00001 0.00026 0.00056 0.00081 -0.00135 -0.00145 -0.00133 -0.00143 -0.00146 -0.00156 0.00026 0.00002 0.00017 -0.00007 0.00049 0.00025 0.00057 0.00077 0.00061 0.00067 0.00087 0.00071 0.00023 0.00009 -0.00010 0.00001 0.00010 -0.00024 0.00008 -0.00005 0.00001 -0.00011 -0.00003 -0.00002 0.00000 0.00011 -0.00032 -0.00013 -0.00013 0.00024 0.00001 -0.00027 0.00009 0.00008 -0.00013 -0.00027 0.00040 0.00020 -0.00015 -0.00009 -0.00005 -0.00005 0.00017 -0.00014 0.00012 -0.00005 -0.00152 -0.00064 0.00206 0.00294 0.00047 0.00060 0.00021 0.00035 0.00043 0.00057 -0.00197 -0.00281 -0.00197 -0.00281 -0.00198 -0.00282 0.00321 0.00346 0.00345 0.00307 0.00332 0.00331 2.39230 2.39279 2.59724 1.92674 1.94272 2.89173 2.92802 2.08326 2.10005 2.86853 2.07976 2.09307 2.08969 2.06796 2.08392 2.12628 2.07303 1.93513 1.86687 1.86796 1.85698 1.85068 2.13421 2.11630 2.03262 2.16653 2.09424 2.02175 1.92838 1.91078 1.93671 1.90354 1.92108 1.86192 -0.02496 -3.12717 -3.06102 0.11995 0.59512 -2.55814 2.76876 -0.38450 -1.50419 1.62574 2.65069 -0.52854 0.44467 -2.73456 -1.52814 1.57582 0.16538 -1.93136 2.30125 -2.96468 1.22176 -0.82881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000032 0.004444 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683198e-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 4 4 4 5 7 7 7 5 6 6 13 14 5 6 8 9 7 10 11 12 1.2658 1.2662 1.3745 1.0196 1.028 1.5304 1.5494 1.1024 1.1113 1.518 1.1006 1.1076 1.1058 -DE/DX = 0.0001|-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 = 0.0|-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 6 6 13 5 5 5 6 6 8 1 1 4 2 2 3 5 5 5 10 10 11 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 6 8 9 8 9 9 4 7 7 3 4 4 10 11 12 11 12 12 118.4791 119.4178 121.8346 118.7834 110.861 106.9635 107.0418 106.3921 106.032 122.2888 121.2702 116.4375 124.1211 119.9996 115.8428 110.4911 109.4826 110.9553 109.0733 110.0628 106.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 14 14 6 6 8 8 9 9 5 5 8 8 9 9 1 1 1 4 4 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 4 2 4 1 7 1 7 1 7 2 3 2 3 2 3 10 11 12 10 11 -1.3428 -179.137 -175.5015 6.7042 34.0712 -146.605 158.6263 -22.0499 -86.2082 93.1156 151.9866 -30.1219 25.5907 -156.5178 -87.4426 90.449 9.2918 -110.857 131.6545 -170.0395 69.8118 -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 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.016625 0.000000 3.803188 2.298254 0.000000 2.411847 2.408588 2.417794 0.000000 1.230104 3.074503 3.529833 1.514373 0.000000 2.829403 1.228999 1.375968 1.511903 2.547410 0.000000 2.386308 4.497530 4.799624 2.565354 1.506321 3.915345 0.000000 3.106909 2.706823 3.115679 1.095605 2.131096 2.114736 2.805865 0.000000 3.099619 3.284727 2.458012 1.095356 2.122468 2.155132 2.775454 1.772901 0.000000 2.511045 5.117553 5.604293 3.489719 2.139410 4.685575 1.093634 3.779643 3.772432 0.000000 3.102899 4.703555 5.215540 2.813154 2.137044 4.218573 1.092776 2.610351 3.117404 1.777122 0.000000 3.068827 5.051360 4.852683 2.841780 2.136908 4.241697 1.092708 3.202573 2.609794 1.779537 1.792638 0.000000 4.495342 2.582147 1.014693 3.368769 4.406015 2.086125 5.747104 3.999280 3.472258 6.498282 6.170413 5.836117 0.000000 4.158070 3.212217 1.014878 2.586394 3.705495 2.106047 4.760960 3.328152 2.173075 5.618510 5.223245 4.584545 1.725263 0.000000 5.3603307 1.6275296 1.4448967 -9.92110 -9.90351 -0.97623 -0.96161 -0.83679 -0.72573 -0.67255 -0.56031 -0.50867 -0.47536 -0.44563 -0.43614 -0.41512 -0.38510 -0.36854 -0.35524 -0.34394 -0.33429 -0.31743 -0.23476 -0.20926 -0.20041 -0.06359 -0.01747 0.04476 0.08433 0.09102 0.12235 0.12536 0.13925 0.16218 0.17105 0.19039 0.19929 0.21484 0.23942 0.24185 0.26170 0.28873 0.32055 0.32865 0.35299 0.37474 0.40381 0.41632 0.44140 0.46320 0.49148 0.52119 0.53563 0.53956 0.62699 0.64383 0.69388 0.75560 0.77207 0.80339 0.82985 0.86695 0.89117 0.90350 0.92380 0.94987 1.03841 1.05170 1.09227 1.11681 1.17230 1.22332 1.35740 1.60130 1.69635 22.36477 22.47887 22.61657 22.62464 31.43177 41.51532 41.55674 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 -18.76036 -18.73160 -14.02436 -10.00691 -9.99859 -9.92110 -9.90351 -0.97623 -0.96161 -0.83679 -0.72573 -0.67255 -0.56031 -0.50867 -0.47536 -0.44563 -0.43614 -0.41512 -0.38510 -0.36854 -0.35524 -0.34394 -0.33429 -0.31743 -0.23476 -0.20926 -0.20041 -0.06359 -0.01747 0.04476 0.08433 0.09102 0.12235 0.12536 0.13925 0.16218 0.17105 0.19039 0.19929 0.21484 0.23942 0.24185 0.26170 0.28873 0.32055 0.32865 0.35299 0.37474 0.40381 0.41632 0.44140 0.46320 0.49148 0.52119 0.53563 0.53956 0.62699 0.64383 0.69388 0.75560 0.77207 0.80339 0.82985 0.86695 0.89117 0.90350 0.92380 0.94987 1.03841 1.05170 1.09227 1.11681 1.17230 1.22332 1.35740 1.60130 1.69635 22.36477 22.47887 22.61657 22.62464 31.43177 41.51532 41.55674 0.58054 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.10864 0.04766 0.00287 0.03882 0.01285 -0.01291 0.02031 0.03334 0.02542 0.00895 0.02826 0.01652 -0.03547 -0.01777 -0.00722 0.02100 0.00427 -0.00201 -0.00017 0.00136 -0.00051 0.00237 -0.00879 -0.01221 0.00229 -0.01371 0.01149 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0.01550 0.10163 -0.00262 0.03477 0.03311 0.19568 0.07079 -0.29736 -0.90586 -0.26409 -0.45767 0.36551 0.54837 0.20865 1.94845 -0.08853 -0.24392 0.29453 -0.56016 0.53518 -0.28117 -0.01922 -0.37754 -0.27435 0.17986 -0.07509 0.73941 -0.32145 -0.55646 -0.41995 0.14080 -0.05107 -0.03478 -0.07780 -0.27729 -0.54177 -0.18529 0.30314 0.27712 -0.11431 0.21653 -1.03780 0.07543 0.14609 -0.87320 0.86812 1.75959 -0.33850 -0.81595 0.98609 -0.38779 0.46506 -0.19685 0.18782 -0.16775 -0.08814 0.03523 -0.12900 0.02412 0.00977 0.00865 -0.01383 0.00004 0.00002 -0.00003 -0.00025 -0.00031 -0.00014 -0.00037 0.00476 -0.00184 0.00117 0.05487 0.10186 0.04183 -0.04213 -0.03844 -0.04599 -0.14416 0.02119 -0.18713 -0.06875 -0.00071 0.03034 0.10361 -0.08873 0.00777 0.03365 0.01646 -0.09110 0.00501 0.00163 -0.03212 0.00479 -0.06447 0.03226 0.02398 -0.12232 -0.05658 -0.03987 -0.03236 0.00456 -0.05377 -0.06165 0.02090 -0.01842 -0.01736 0.01019 -0.00056 0.00252 -0.01894 0.04347 -0.06330 0.03184 -0.00753 -0.04029 0.05588 0.03083 -0.05757 -0.12958 -0.22763 -0.08011 -0.04063 -0.03428 -0.06089 0.17013 -0.18704 -0.03319 0.16723 -0.20949 0.83351 -0.14203 0.65134 0.57919 0.55120 -0.55537 0.11997 -0.02598 -0.04965 0.02486 -0.00150 0.00895 -0.00278 0.00169 -0.00192 -0.00292 -0.00005 -0.00005 0.00005 0.00061 0.00094 0.00006 0.00375 -0.01182 0.00118 -0.00209 0.00268 0.01858 0.01396 -0.02021 -0.02678 -0.03938 -0.08252 0.01726 -0.12366 -0.04022 0.00193 0.02274 0.08320 -0.08716 0.00291 0.02512 0.02123 -0.21424 0.03067 -0.26016 -0.99374 -0.28344 -0.53859 0.32148 0.17660 -1.15823 -1.01145 -1.24188 -0.30016 0.20906 -0.76802 -0.40226 0.28342 -0.33612 -0.16312 -0.00726 0.19922 -0.09247 -0.67722 0.17116 -0.48172 -0.28143 -0.22807 0.22346 0.01906 -0.34245 -0.00755 -0.53748 -0.14931 -0.31420 0.21410 0.14563 0.46504 -1.10243 0.15486 0.25427 -0.64358 0.89888 -1.62238 -0.04507 -1.27108 -1.06618 -0.35892 0.36352 -0.08742 0.07917 0.08885 -0.09846 0.03264 -0.12629 0.03400 -0.00276 0.00048 0.00640 -0.00002 -0.00002 0.00016 0.00016 -0.00002 -0.00003 0.00002 0.00997 0.02518 0.11217 -0.04386 0.04905 -0.13963 0.10092 -0.17123 0.02746 -0.05741 0.08910 0.04927 0.03998 -0.04328 0.05819 0.00508 -0.01341 -0.00108 0.00539 -0.02117 -0.01284 -0.00299 -0.06451 0.06378 -0.11872 -0.05071 0.00497 0.00632 0.04092 -0.02573 0.03002 -0.07442 0.08608 0.03517 -0.02009 0.00630 0.05729 -0.06708 -0.07076 -0.05791 0.08839 0.11419 0.11657 -0.07124 0.09715 -0.12322 0.05845 0.03338 -0.02021 0.09928 -0.00899 -0.03315 0.06190 0.09513 0.08923 -0.30045 0.05093 0.13159 0.84515 0.09528 -0.10118 0.10686 -0.81750 -0.00867 -0.43431 0.25332 0.33500 0.53423 0.02625 0.06170 -0.00202 -0.00484 -0.00124 0.00303 -0.00878 0.00121 -0.00083 0.00008 0.00000 0.00067 0.00022 0.00023 0.00163 0.00037 0.00282 0.01451 0.00081 -0.01490 0.01500 -0.06103 0.02918 -0.08997 -0.00643 -0.03745 0.05662 0.05523 0.03491 -0.04134 0.08492 0.00672 -0.02231 0.00193 0.00052 -0.02447 -0.05318 0.00856 -0.51175 0.69576 -1.43184 -0.88246 0.02191 0.35707 0.78148 -0.40564 0.02806 -0.36698 0.13986 0.03304 -0.32602 -0.18382 0.55780 -0.49660 -0.10210 -0.21866 0.56255 -0.05470 0.08863 -0.22102 -0.03336 -0.42218 0.35290 -0.16791 -0.05454 1.00338 -0.01083 -0.05233 -0.54463 -1.13339 -1.07651 0.86263 -0.79593 -0.48387 -1.58115 0.43034 0.11164 -0.07229 0.33673 -0.18664 -0.05345 0.45327 -0.09699 -0.82487 -0.01793 -0.37142 -0.03958 -0.00064 -0.00790 -0.06214 -0.03455 -0.00443 -0.02263 -0.00001 -0.00005 0.00004 -0.00020 0.00003 -0.00011 -0.00006 0.00852 0.02073 0.12401 -0.02486 0.02284 -0.10737 -0.21144 0.12037 0.00948 0.02882 -0.03586 -0.03751 -0.00276 0.01901 -0.07916 -0.00074 0.00541 0.00208 0.03654 -0.03455 0.00159 0.00106 -0.10721 0.03626 0.03712 0.07334 0.01636 0.07408 -0.04340 0.00017 0.01457 0.00975 -0.04698 -0.01980 -0.04362 -0.08481 0.08522 -0.08998 -0.04559 0.00063 0.11536 -0.06307 -0.08344 0.01131 0.08318 -0.17624 0.22082 0.02454 0.01993 -0.13274 -0.05567 -0.03393 -0.09308 -0.09387 -0.35064 0.18348 -0.14551 0.41108 0.51467 -0.32480 -0.63548 -0.02690 0.72537 -0.00300 0.34632 0.07667 0.24993 0.39897 -0.07398 0.23116 0.00746 0.00941 0.00242 0.00243 -0.00312 -0.00107 0.00895 0.00011 0.00037 0.00070 -0.00114 0.00033 -0.00058 0.00012 -0.00373 -0.00972 0.01353 0.00744 -0.00314 -0.04788 -0.12174 0.06559 -0.00502 0.01526 -0.01809 -0.01781 0.00409 0.00945 -0.10679 0.01200 -0.01415 0.00522 0.05574 -0.05088 -0.04768 0.02899 -1.33839 0.06818 0.82985 1.10252 0.12670 0.57002 -0.37984 -0.02351 0.37414 -0.43899 0.38516 0.12946 -0.40425 -0.34852 0.65602 -0.70162 -0.50729 -0.18913 0.35071 -0.27046 0.27609 0.04470 0.06206 -0.41066 0.55645 0.10848 0.05909 -0.78146 -0.02622 0.02500 0.42647 1.17096 1.42564 -0.95870 0.48031 -0.61163 -0.65388 0.73561 1.45610 0.03714 0.50217 -0.06597 -0.13138 0.18597 -0.27361 -0.56474 -0.04740 -0.21366 0.02223 0.04617 -0.00198 0.01825 -0.03427 -0.00324 -0.00922 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 1.13252 0.85915 0.98042 0.85064 1.36304 1.04794 0.96747 0.43399 0.22648 0.30373 1.13247 0.85923 0.97438 0.83580 1.26168 1.04944 1.08900 0.41541 0.22827 0.36392 1.15915 0.83128 0.83041 0.70689 1.01624 1.02033 1.10767 0.27055 0.25582 0.41667 1.17418 0.81411 0.73283 0.63953 0.88225 0.91069 0.93824 0.09883 0.16424 0.22981 1.17464 0.81397 0.79864 0.30758 0.92901 0.82270 0.70881 0.03550 0.05218 0.12888 1.17451 0.81414 0.79283 0.19688 0.87552 0.84582 0.77547 0.12819 0.04740 0.10757 1.17417 0.81427 0.73082 0.69302 0.88973 0.93641 0.93221 0.15495 0.21833 0.20731 0.50618 0.23212 0.51392 0.26939 0.50782 0.22839 0.50892 0.25540 0.50934 0.25934 0.49084 0.17206 0.49670 0.19342 0.4783 -6.0375 0.5143 6.0782 -35.3270 -43.7906 -40.7938 2.8523 -6.8343 -1.9917 4.6435 -3.8201 -0.8234 2.8523 -6.8343 -1.9917 -16.5788 -0.6315 -1.7946 -3.8559 -8.7964 12.5367 -3.5255 -1.3701 4.9824 -0.6628 -674.2166 -196.9371 -105.3214 25.4384 -28.3810 11.9127 -10.8471 5.4729 1.1223 -168.2722 -137.9012 -50.1223 -8.6251 -6.8624 4.8820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 4.291172 0.000000 2.755248 2.333384 0.000000 2.452336 2.442450 2.479182 0.000000 1.265824 3.757773 2.963867 1.530365 0.000000 3.049513 1.266159 1.374454 1.549400 2.650673 0.000000 2.429307 4.855314 4.434007 2.591330 1.518016 3.935685 0.000000 3.318873 2.550766 3.337928 1.102438 2.181505 2.148767 2.658362 0.000000 2.920505 2.909487 2.957972 1.111289 2.137608 2.146494 3.088310 1.768341 0.000000 2.566560 5.797201 5.034106 3.521904 2.164563 4.776473 1.100577 3.734529 3.941623 0.000000 3.088656 4.831337 4.714369 2.929015 2.157017 4.094693 1.107612 2.666593 3.665561 1.798545 0.000000 3.214026 5.102382 4.996648 2.787802 2.174374 4.304245 1.105817 2.663887 2.959881 1.808067 1.775635 0.000000 3.674635 2.575464 1.019582 3.417338 3.965663 2.065218 5.416708 4.175379 3.859046 6.001632 5.621518 5.998942 0.000000 1.954894 3.236989 1.027992 2.606322 2.545831 2.081798 4.031187 3.599127 3.044529 4.439452 4.458449 4.688068 1.789419 0.000000 5.1577156 1.6828200 1.3221974 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. 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 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 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 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 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= 1556 LenP2D= 5896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.10D-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 -361.142031653391 -361.201156289439 -0.059124636047 -361.280526402716 -0.079370113277 -360.858789809955 0.421736592761 -361.351595459268 -0.492805649312 -361.376420783785 -0.024825324517 -361.383197650354 -0.006776866569 -361.383362687099 -0.000165036745 -361.383374272957 -0.000011585858 -361.383375788724 -0.000001515767 -361.383464736400 -0.000088947676 -361.383464775528 -0.000000039128 -361.383464764151 0.000000011377 -361.383464796308 -0.000000032157 -361.383464796906 -0.000000000598 -361.383464796908 -0.000000000002 -361.383464796922 -0.000000000014 -361.383464797 17 3.601537917433e+02 -1.437707448856e+03 4.205326629459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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. 1.88179008e-01 -2.37534318e+00 2.02336635e-01 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 -0.004252240 0.032142809 0.018943956 -0.014252075 0.039063673 -0.017894084 -0.009681914 -0.009560760 0.009456207 -0.002074697 -0.007519869 -0.002114296 0.005727846 -0.011645677 -0.006070399 0.009605115 -0.024176423 0.011784306 0.002824990 0.002555263 -0.001069533 0.002060633 -0.003123269 -0.006960234 0.002883279 -0.008861581 -0.000721765 0.003100238 0.002902796 0.002008993 0.002629849 -0.005910036 -0.007464104 0.002449490 -0.009351259 0.000442149 -0.003618041 0.005614563 -0.000949703 0.002597527 -0.002130229 0.000608507 0.039063673 0.011186842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -361.400918112275 -361.400970091049 -0.000051978774 -361.400969969370 0.000000121679 -361.400975606615 -0.000005637245 -361.400974952137 0.000000654478 -361.400975693696 -0.000000741559 -361.400975705585 -0.000000011889 -361.400975707424 -0.000000001839 -361.400975707575 -0.000000000151 -361.400975707633 -0.000000000058 -361.400975707633 0.000000000000 -361.400975708 11 3.597358538134e+02 -1.431072613462e+03 4.173699462727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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. (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 -18.783663 -18.733668 -14.015186 -10.019907 -10.010849 -9.930084 -9.919275 -0.978897 -0.945168 -0.825432 -0.726838 -0.673997 -0.547718 -0.510594 -0.484249 -0.443998 -0.434513 -0.412847 -0.395741 -0.374968 -0.360531 -0.345060 -0.335117 -0.324224 -0.232752 -0.226541 -0.204559 -0.089394 -0.023397 0.069097 0.087238 0.100823 0.107457 0.118620 0.140466 0.149626 0.153916 0.173345 0.199768 0.210542 0.239960 0.253528 0.262720 0.286082 0.288537 0.331394 0.348272 0.350871 0.375959 0.414084 0.426276 0.447932 0.473997 0.496554 0.502323 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57.392833 80.075131 105.846805 105.845489 3.597358538134D+02 PT622S 2017-06-11T10:21:12.000+02:00 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 -0.165398 -0.209589 -0.615010 -0.584693 0.228081 0.241665 -0.751210 0.261694 0.216696 0.263791 0.235677 0.231315 0.337101 0.309879 0.00000 -9.93008 -9.91927 -0.97890 -0.94517 -0.82543 -0.72684 -0.67400 -0.54772 -0.51059 -0.48425 -0.44400 -0.43451 -0.41285 -0.39574 -0.37497 -0.36053 -0.34506 -0.33512 -0.32422 -0.23275 -0.22654 -0.20456 -0.08939 -0.02340 0.06910 0.08724 0.10082 0.10746 0.11862 0.14047 0.14963 0.15392 0.17334 0.19977 0.21054 0.23996 0.25353 0.26272 0.28608 0.28854 0.33139 0.34827 0.35087 0.37596 0.41408 0.42628 0.44793 0.47400 0.49655 0.50232 0.50789 0.62090 0.64701 0.70095 0.71507 0.79236 0.81448 0.82246 0.83813 0.86515 0.91487 0.92853 0.99148 1.03044 1.04460 1.09577 1.14435 1.16109 1.27614 1.31102 1.58877 1.66982 22.34618 22.45228 22.59359 22.60642 31.44655 41.49310 41.55098 1 2 3 4 5 6 7 8 9 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1.05199 -1.14033 0.12265 0.94953 0.44930 -0.64011 2.78987 0.09608 -0.92722 -0.98650 -1.16964 0.87716 -0.11201 -0.95931 -0.07106 -0.12708 0.00465 0.02922 -0.02858 -0.00715 -0.06505 -0.00651 0.00498 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 1.13253 0.85918 0.97414 0.87409 1.31854 0.99204 1.05926 0.44138 0.36408 0.23270 1.13253 0.85919 0.97433 0.85372 1.19016 1.06998 1.11518 0.36324 0.39660 0.30858 1.15915 0.83128 0.82910 0.72173 1.01437 1.13516 0.98951 0.25070 0.48789 0.19028 1.17423 0.81416 0.72926 0.66963 0.86584 0.91371 0.92516 0.09133 0.20491 0.19671 1.17473 0.81396 0.79981 0.33749 0.92229 0.66105 0.83528 0.01989 0.13977 0.01744 1.17460 0.81422 0.79318 0.23016 0.87248 0.74785 0.84189 0.11741 0.16282 0.03974 1.17420 0.81430 0.72850 0.71741 0.87396 0.92423 0.94037 0.14437 0.20985 0.23515 0.50539 0.23291 0.49768 0.23138 0.50504 0.23381 0.50059 0.24980 0.50386 0.25388 0.48893 0.17960 0.47102 0.16214 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 -0.247946 -0.263503 -0.609164 -0.584933 0.278293 0.205644 -0.762346 0.261696 0.270942 0.261148 0.249603 0.242258 0.331474 0.366833 0.00000 1.11643972e+00 -2.00512571e-01 3.43788315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8377 -0.5097 0.8738 3.0126 -40.8254 -39.6271 -48.5165 -3.6175 -11.7940 -0.2017 2.1642 3.3626 -5.5268 -3.6175 -11.7940 -0.2017 21.2348 51.2969 2.1185 5.7666 25.3493 20.5343 7.7312 22.5585 -1.3558 1.6506 -716.4517 -116.1811 -289.2204 -23.9969 -102.8921 -1.4856 -20.6052 -84.9119 -24.5964 -147.7460 -189.8909 -68.2519 -9.0787 -19.0145 -7.6285 0 -361.4009757 5.626E-9 6.187E-5 1.6090649,2.4999821,-4.109047,-2.6895568,-8.7685804,-0.1499334 C01 [X(C4H7N1O2)] 1.1164397 -0.2005126 0.3437883 @ -0.000008165 0.000051930 0.000141339 -0.000045439 -0.000021104 -0.000095555 -0.000057237 -0.000098904 -0.000039539 0.000016603 -0.000000553 0.000072619 0.000015181 -0.000094902 -0.000240679 0.000070481 0.000092525 0.000123292 -0.000020881 0.000057283 0.000045109 -0.000025135 -0.000002188 -0.000003643 0.000007129 -0.000001624 -0.000011303 -0.000009878 -0.000009282 -0.000008553 0.000008889 -0.000011482 0.000007345 0.000001555 0.000001063 -0.000016841 0.000005071 0.000012545 0.000007468 0.000041825 0.000024695 0.000018941 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000080077 EM64L-G09RevD.01 11-Jun-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:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11318.inp" -scrdir="/scratch/" chk=000080077-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 000080077 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| 0.000208 0.000064 0.010198 0.003478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.931429e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 292.5658373404 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:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 4.291172 0.000000 2.755248 2.333384 0.000000 2.452336 2.442451 2.479183 0.000000 1.265824 3.757773 2.963867 1.530365 0.000000 3.049513 1.266159 1.374454 1.549401 2.650673 0.000000 2.429307 4.855314 4.434007 2.591330 1.518016 3.935686 0.000000 3.318873 2.550766 3.337928 1.102437 2.181505 2.148767 2.658362 0.000000 2.920505 2.909487 2.957973 1.111289 2.137608 2.146495 3.088311 1.768340 0.000000 2.566560 5.797201 5.034107 3.521903 2.164563 4.776473 1.100576 3.734528 3.941623 0.000000 3.088656 4.831338 4.714370 2.929015 2.157018 4.094694 1.107613 2.666593 3.665561 1.798545 0.000000 3.214026 5.102381 4.996648 2.787801 2.174374 4.304245 1.105817 2.663887 2.959880 1.808067 1.775636 0.000000 3.674635 2.575463 1.019581 3.417337 3.965663 2.065217 5.416707 4.175379 3.859046 6.001631 5.621518 5.998942 0.000000 1.954894 3.236989 1.027993 2.606322 2.545831 2.081798 4.031187 3.599126 3.044530 4.439452 4.458450 4.688067 1.789419 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:7,4,5,6,3,1,2/CRV:3.3,4.3,6.1,7.1/rA:14O1O1NCC3C3CHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s4;s4;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;; 5.1577162 1.6828198 1.3221974 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= 1556 LenP2D= 5896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.10D-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 -361.175928520047 -361.210174356289 -0.034245836242 -361.200560902966 0.009613453323 -360.693345828037 0.507215074929 -360.693352736953 -0.000006908916 -360.923443282967 -0.230090546014 -361.059375504666 -0.135932221699 -361.358998544420 -0.299623039754 -361.277492254129 0.081506290291 -361.387791653281 -0.110299399152 -361.366649632273 0.021142021008 -361.397138080451 -0.030488448178 -361.400540352830 -0.003402272379 -361.400964654148 -0.000424301318 -361.400970372577 -0.000005718429 -361.400970957518 -0.000000584941 -361.400970983743 -0.000000026225 -361.400970985300 -0.000000001558 -361.400970985369 -0.000000000069 -361.400970985376 -0.000000000007 -361.400970985378 -0.000000000001 -361.400970985 21 3.597358830547e+02 -1.431072706858e+03 4.173700154770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7305853. 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= 1.06D+02 5.42D+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= 3.55D+01 1.49D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 6.41D-02 3.65D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 2.75D-05 1.13D-03. 22 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 2.34D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 3.63D-13 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 193 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.132 0.144 62.782 0.987 -0.226 36.393 104.949 17.618 136.383 4.803 2.168 56.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206S 2017-06-11T10:22:12.000+02:00 -18.78366 -18.73366 -14.01518 -10.01991 -10.01084 -9.93008 -9.91928 -0.97890 -0.94517 -0.82543 -0.72684 -0.67400 -0.54772 -0.51059 -0.48425 -0.44400 -0.43451 -0.41285 -0.39574 -0.37497 -0.36053 -0.34506 -0.33512 -0.32422 -0.23275 -0.22654 -0.20456 -0.08940 -0.02339 0.06910 0.08723 0.10082 0.10746 0.11862 0.14046 0.14963 0.15392 0.17334 0.19977 0.21054 0.23995 0.25353 0.26272 0.28608 0.28859 0.33138 0.34829 0.35087 0.37596 0.41408 0.42629 0.44794 0.47400 0.49655 0.50232 0.50789 0.62089 0.64701 0.70094 0.71506 0.79238 0.81448 0.82248 0.83812 0.86516 0.91488 0.92854 0.99149 1.03044 1.04460 1.09577 1.14434 1.16109 1.27616 1.31101 1.58878 1.66980 22.34618 22.45228 22.59359 22.60641 31.44656 41.49310 41.55098 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 -0.247931 -0.263493 -0.609193 -0.585073 0.278290 0.205720 -0.762309 0.261725 0.270978 0.261139 0.249605 0.242258 0.331466 0.366820 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 -0.247931 -0.263493 0.089093 -0.052371 0.278290 0.205720 -0.009308 0.00000 1.16409515e+00 4.73427448e-02 2.17740440e-01 6.91324834e+01 1.44289863e-01 6.27818238e+01 9.87051636e-01 -2.25783848e-01 3.63925454e+01 -13.1052 -0.0003 0.0004 0.0006 3.6956 13.4870 46.7166 83.2807 146.8707 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 46.6693 83.2559 146.8663 234.6095 338.8754 369.4903 450.5713 509.1415 521.7495 603.6386 659.8468 762.1413 818.1306 854.6284 885.3360 975.7732 1024.1727 1101.2501 1165.0330 1187.6215 1302.3084 1347.3846 1373.9130 1418.1102 1441.6510 1452.7354 1569.3866 1628.3022 1651.4423 2978.5470 2982.7345 3065.2049 3084.4048 3127.0672 3402.0314 3626.7845 2.5665 6.0557 1.0965 4.4282 3.0285 5.2556 2.0929 2.9364 2.2594 2.6285 1.6918 1.0921 2.5617 2.9809 2.4080 1.7887 1.8355 1.9095 1.4386 1.7607 2.2237 2.6626 1.2482 1.0927 1.0738 1.0540 1.5802 3.1532 7.0099 1.0633 1.0418 1.0953 1.0917 1.1004 1.0544 1.0965 0.0033 0.0247 0.0139 0.1436 0.2049 0.4227 0.2503 0.4485 0.3624 0.5643 0.4340 0.3738 1.0102 1.2828 1.1120 1.0035 1.1343 1.3644 1.1505 1.4631 2.2220 2.8480 1.3882 1.2947 1.3149 1.3106 2.2931 4.9258 11.2639 5.5578 5.4609 6.0634 6.1191 6.3396 7.1902 8.4976 5.0409 10.5243 0.6878 19.0986 5.5085 2.7237 2.8352 18.8663 16.3729 51.4680 138.1162 111.5929 9.5346 1.8831 2.7379 13.7742 18.0223 1.6067 46.1872 16.5859 137.7629 61.4001 65.9915 44.2232 22.9748 18.1629 225.6238 19.7434 372.4315 0.6151 1.4414 8.5884 5.0147 11.3708 123.3061 72.6478 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.02 -0.01 -0.07 -0.09 0.04 0.12 0.01 0.01 0.03 0.01 -0.07 -0.23 0.02 -0.01 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