Gaussian 09 GINC-KIMIK2062 CBGUSER 000029145 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.1133 0 1 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30981.inp" -scrdir="/scratch/" chk=000029145.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 000029145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 6 14 7 8 7 5 12 13 6 7 9 10 11 15 16 17 1.8206 1.3411 1.366 1.4312 1.2249 1.465 1.0197 1.0199 1.5295 1.5192 1.0958 1.0964 1.0953 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 12 4 4 4 6 6 7 1 1 1 5 5 10 2 2 3 2 2 2 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 14 8 12 13 13 6 7 9 7 9 9 5 10 11 10 11 11 3 5 5 15 16 17 16 17 17 96.6008 115.5448 109.2807 109.9004 105.7287 109.3507 106.3658 109.1915 111.4525 112.2 108.09 112.0648 108.5492 107.5376 111.2257 110.4461 106.804 125.6644 109.5595 124.7652 110.2534 110.2371 108.1118 110.7276 108.7257 108.7171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 7 7 7 12 12 12 13 13 13 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 10 11 3 5 15 16 17 6 7 9 6 7 9 1 10 11 1 10 11 1 10 11 2 3 2 3 2 3 -60.7058 176.0592 60.855 0.0035 178.8433 61.2531 -61.3014 179.9857 60.4557 -179.0715 -62.6556 -55.1429 65.3299 -178.2542 -62.152 59.5614 177.972 -179.4662 -57.7528 60.6578 59.1549 -179.1317 -60.7211 177.7449 -3.4025 -63.1478 115.7047 60.5929 -120.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2360 LenP2D= 8289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00372 0.00408 0.00718 0.01174 0.01887 0.02150 0.03916 0.04565 0.05179 0.05309 0.05568 0.06470 0.10331 0.10752 0.11508 0.14326 0.15782 0.15880 0.16020 0.16093 0.16466 0.16810 0.18419 0.19034 0.20747 0.23304 0.24138 0.25478 0.26094 0.26539 0.30618 0.32027 0.33994 0.34215 0.34335 0.34361 0.34380 0.34577 0.35757 0.42903 0.43614 0.44492 0.46198 0.90245 RFO step: Lambda=-1.20023948D-07. 1 2 3 0.00138395 0.00000165 0.00000000 0.00000162 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.58114 2.62154 2.62997 2.80690 2.36557 2.75447 1.93359 1.93471 2.96451 2.89396 2.09394 2.08464 2.08275 2.08356 2.08404 2.07590 1.67412 2.01953 1.99241 1.99462 2.01456 2.01056 1.89419 1.93445 1.87861 1.86721 1.87360 1.95063 1.82097 1.89555 1.93193 1.94470 1.91585 2.15739 1.93411 2.19102 1.91951 1.92463 1.82800 1.90633 1.94120 1.94322 -1.20223 2.99268 0.95019 0.00004 3.10452 1.07723 -1.02620 -3.11859 0.79134 2.89828 -1.33153 -1.58120 0.52575 2.57912 -0.99476 1.02690 -3.11909 -3.11018 -1.08852 1.04867 1.16405 -3.09748 -0.96028 2.77730 -0.40228 -1.31919 1.78442 0.68553 -2.49405 0.00000 -0.00003 0.00006 0.00000 -0.00017 0.00002 -0.00007 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00018 -0.00018 0.00047 0.00010 -0.00030 -0.00005 -0.00017 -0.00013 -0.00012 0.00006 0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00004 -0.00020 -0.00017 0.00053 0.00041 0.00042 -0.00006 -0.00011 0.00000 0.00028 0.00000 -0.00010 0.00001 0.00014 -0.00030 0.00009 0.00013 -0.00009 -0.00005 -0.00027 0.00032 0.00003 0.00004 0.00003 0.00014 -0.00013 -0.00011 -0.00073 -0.00094 -0.00077 0.00013 -0.00002 0.00085 0.00063 0.00072 0.00146 0.00169 0.00150 -0.00024 0.00000 -0.00019 -0.00073 -0.00048 -0.00044 -0.00075 -0.00050 -0.00046 -0.00077 -0.00053 -0.00049 0.00134 0.00118 0.00137 0.00121 0.00146 0.00130 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00017 -0.00013 -0.00011 0.00000 0.00009 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00006 0.00046 0.00033 0.00063 -0.00016 -0.00002 0.00025 -0.00001 -0.00004 -0.00003 -0.00005 0.00005 0.00005 -0.00024 0.00019 -0.00002 0.00006 0.00000 -0.00006 0.00000 0.00004 0.00000 0.00007 -0.00008 -0.00004 -0.00044 -0.00017 -0.00020 -0.00012 -0.00013 0.00113 0.00101 0.00104 -0.00057 -0.00071 -0.00060 -0.00243 -0.00257 -0.00247 0.00079 0.00068 0.00062 0.00093 0.00082 0.00076 0.00098 0.00087 0.00081 0.00049 0.00048 0.00027 0.00026 0.00021 0.00020 0.00016 -0.00017 0.00044 0.00005 -0.00032 -0.00022 -0.00029 -0.00024 -0.00012 0.00015 0.00001 -0.00009 0.00007 -0.00001 -0.00002 0.00004 -0.00018 -0.00011 0.00099 0.00074 0.00104 -0.00022 -0.00014 0.00025 0.00027 -0.00003 -0.00012 -0.00003 0.00019 -0.00024 -0.00014 0.00032 -0.00011 0.00001 -0.00027 0.00025 0.00003 0.00008 0.00003 0.00021 -0.00021 -0.00014 -0.00118 -0.00111 -0.00097 0.00001 -0.00015 0.00198 0.00164 0.00176 0.00089 0.00099 0.00090 -0.00267 -0.00257 -0.00266 0.00006 0.00020 0.00018 0.00018 0.00032 0.00030 0.00021 0.00035 0.00033 0.00182 0.00165 0.00164 0.00147 0.00167 0.00150 3.58129 2.62137 2.63041 2.80696 2.36525 2.75425 1.93330 1.93447 2.96439 2.89411 2.09396 2.08455 2.08282 2.08355 2.08402 2.07595 1.67394 2.01942 1.99340 1.99536 2.01560 2.01034 1.89405 1.93470 1.87888 1.86718 1.87348 1.95060 1.82117 1.89531 1.93179 1.94501 1.91574 2.15741 1.93384 2.19127 1.91954 1.92471 1.82803 1.90654 1.94099 1.94308 -1.20341 2.99157 0.94922 0.00005 3.10437 1.07920 -1.02455 -3.11683 0.79223 2.89927 -1.33063 -1.58387 0.52317 2.57646 -0.99469 1.02710 -3.11891 -3.11000 -1.08821 1.04897 1.16427 -3.09713 -0.95995 2.77912 -0.40062 -1.31755 1.78589 0.68720 -2.49255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000030 0.004718 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 6 14 7 8 7 5 12 13 6 7 9 10 11 15 16 17 1.8951 1.3873 1.3917 1.4853 1.2518 1.4576 1.0232 1.0238 1.5687 1.5314 1.1081 1.1031 1.1021 1.1026 1.1028 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 6 7 5 5 12 4 4 4 6 6 7 1 1 1 5 5 10 2 2 3 2 2 2 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 14 8 12 13 13 6 7 9 7 9 9 5 10 11 10 11 11 3 5 5 15 16 17 16 17 17 95.9201 115.7103 114.1569 114.2831 115.4256 115.1965 108.5291 110.8356 107.6363 106.9834 107.3496 111.7628 104.3341 108.6071 110.6915 111.4228 109.7702 123.6096 110.8164 125.5362 109.9799 110.2733 104.7369 109.2249 111.2223 111.3385 -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 14 14 14 8 8 7 7 7 12 12 12 13 13 13 4 4 4 7 7 7 9 9 9 4 4 6 6 9 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 10 11 3 5 15 16 17 6 7 9 6 7 9 1 10 11 1 10 11 1 10 11 2 3 2 3 2 -68.8826 171.4682 54.4416 0.0023 177.8759 61.7207 -58.7967 -178.6819 45.3406 166.0595 -76.2909 -90.596 30.123 147.7726 -56.9953 58.8371 -178.7106 -178.2002 -62.3678 60.0845 66.6952 -177.4724 -55.02 159.1274 -23.0489 -75.5839 102.2398 39.2779 -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 0 126.1133 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.590809 0.000000 5.046104 2.305934 0.000000 3.140425 3.599641 2.661564 0.000000 2.783173 2.358717 2.435290 1.465008 0.000000 1.820639 2.908398 3.463151 2.443435 1.529456 0.000000 4.157546 1.365991 1.224886 2.389265 1.519236 2.519312 0.000000 5.970734 1.431181 2.713500 4.755328 3.690801 4.225058 2.366485 0.000000 3.004051 2.606302 3.115505 2.098229 1.095830 2.192400 2.131387 3.964129 0.000000 2.405553 3.281191 3.425143 2.709349 2.180685 1.096353 2.768047 4.385652 3.102421 0.000000 2.390879 2.617056 3.873222 3.398163 2.170116 1.095329 2.778498 3.871958 2.544625 1.759566 0.000000 2.674510 4.375038 3.677534 1.019705 2.042692 2.639737 3.290729 5.631266 2.399243 3.009207 3.650089 0.000000 3.418345 3.888254 2.621430 1.019913 2.050285 2.607255 2.626073 4.904930 2.948592 2.436132 3.613105 1.626001 0.000000 1.341132 4.532319 5.332997 3.515746 2.904351 2.382166 4.300525 5.953203 2.614118 3.319205 2.612041 3.056008 4.108292 0.000000 6.596699 2.080795 2.714236 4.945759 4.060231 4.904915 2.666641 1.094183 4.211417 5.122860 4.690281 5.864042 5.169933 6.493693 0.000000 6.210479 2.080582 2.714638 4.956056 4.047321 4.396119 2.666739 1.094167 4.567466 4.279817 4.120990 5.872243 4.877535 6.416811 1.800525 0.000000 6.419869 2.053297 3.784439 5.624210 4.410107 4.750643 3.275580 1.093168 4.538582 4.988957 4.163140 6.427044 5.828928 6.284919 1.777711 1.777603 0.000000 3.4274166 0.8693388 0.7290370 -9.95417 -9.95218 -9.93589 -7.69255 -5.71571 -5.71044 -5.70094 -1.03865 -0.95674 -0.83318 -0.73774 -0.69861 -0.63864 -0.57924 -0.52092 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0.26584 -0.22770 -0.34988 0.35073 0.39627 0.00497 0.00466 0.00529 -0.01138 0.02744 -0.17539 0.00686 -0.01387 0.00589 0.06091 -0.01505 -0.00237 0.00000 -0.00006 0.00002 -0.00002 -0.00009 -0.00050 -0.00019 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.01235 -0.01276 -0.00395 -0.00845 0.07199 -0.07590 -0.04531 -0.11476 -0.03158 -0.12380 -0.00743 0.06724 0.03880 -0.11195 0.01010 0.04106 0.07798 -0.11125 0.08414 0.02162 0.12044 -0.00015 0.00372 -0.00617 -0.03801 -0.00898 -0.00307 0.02558 -0.01125 -0.03955 0.02169 0.00112 0.02480 -0.02256 -0.03376 -0.09857 -0.09080 -0.00173 0.07569 0.02092 0.01627 0.00474 0.00338 -0.03993 -0.03186 0.02173 0.04862 -0.02745 0.01076 -0.05207 0.04320 0.13988 0.06917 -0.05268 0.06747 0.00223 -0.02561 -0.07754 -0.04757 0.00774 0.04828 -0.03516 -0.05825 -0.01340 -0.02080 0.10188 0.07628 -0.26844 -0.17558 0.24288 -0.22923 0.07838 -0.64060 -0.58007 0.98329 -0.06484 -0.38841 0.17421 0.25761 0.04548 0.04351 0.11494 0.00169 0.00114 0.00010 0.00046 0.00706 0.02683 0.00107 0.00556 0.00134 0.00386 -0.00481 0.00015 0.00000 -0.00084 -0.00032 -0.00008 -0.00063 0.00387 0.00025 0.00028 -0.00003 -0.00005 -0.00002 -0.00003 0.00065 0.00256 0.00028 0.00017 -0.00148 -0.00715 -0.01272 -0.04561 -0.00890 -0.06582 0.00389 0.04396 0.01201 -0.06506 0.00289 0.02507 0.04711 -0.08360 0.09439 0.02093 0.13725 -0.00307 -0.00176 -0.01371 -0.13278 -0.03812 0.07199 0.27480 -0.41403 -1.03315 0.55243 -0.03488 0.12812 -0.44243 -0.46254 -1.17158 -1.24286 -0.13248 0.83724 -0.09739 0.02686 -0.05599 0.17730 -0.39321 -0.23642 0.07056 0.14172 -0.07015 0.01281 -0.04821 0.06238 0.45193 0.20609 -0.18872 0.11268 0.04526 -0.06854 -0.24950 -0.31042 0.32988 0.46870 -0.02169 -0.41934 -0.07637 0.27514 -1.27076 -0.18604 0.80481 0.29107 -0.50491 0.02260 -0.32337 0.86395 0.69866 -1.86006 0.53571 0.16073 -0.13797 0.04139 -0.26456 0.38380 0.40167 -0.00132 0.00525 0.00460 0.00387 0.01970 -0.17642 -0.00580 -0.00541 0.00704 0.06258 -0.01521 0.00062 0.00000 -0.00009 0.00000 -0.00002 0.00001 -0.00041 -0.00020 -0.00006 -0.00003 0.00000 0.00000 -0.00001 0.01127 -0.01436 -0.00361 -0.00933 0.07851 -0.08443 -0.05022 -0.06357 0.02492 0.02794 0.10543 0.07889 -0.10107 0.09154 0.03943 -0.13390 0.06045 0.08145 -0.12460 -0.02744 -0.00006 0.02456 0.00229 -0.00246 -0.00023 0.00110 0.00479 0.00206 -0.01145 -0.00540 -0.00514 0.00834 -0.02075 -0.08876 0.03263 0.13208 -0.04374 0.01703 -0.00264 0.00440 -0.08068 -0.06481 0.04151 -0.02288 0.02382 0.04967 0.07507 0.05087 -0.04753 -0.05686 -0.02436 0.00768 0.00063 -0.01285 0.05548 0.01318 -0.00129 0.05181 -0.02856 0.06771 0.07658 0.06032 -0.14750 -0.03924 0.02767 0.15769 0.13609 -0.40186 0.03269 0.16300 -0.10592 0.19312 0.00347 0.50844 -0.32533 0.86417 -0.75348 0.34684 0.42313 0.00957 0.10167 0.12291 0.00123 0.00150 -0.00028 0.00275 0.00367 0.02338 0.00349 0.00676 0.00183 0.00582 -0.00405 0.00056 0.00002 -0.00045 -0.00038 0.00011 -0.00039 0.00224 0.00095 0.00044 0.00034 -0.00003 0.00000 0.00003 0.00227 0.00975 -0.00342 -0.00011 0.00189 -0.00341 -0.01044 -0.03157 -0.00631 0.01200 0.05315 0.04677 -0.06948 0.06246 0.03105 -0.10741 0.05167 0.07501 -0.11742 -0.02180 0.00063 -0.01693 -0.01814 -0.00078 -0.01723 0.03101 0.00279 0.11508 -0.19185 -0.27442 0.12922 0.10108 -0.40449 -0.92512 0.32739 1.66236 -0.57386 0.44482 0.08421 -0.24722 -0.21026 -0.94642 0.38130 0.11018 -0.01378 0.61890 1.38010 0.16646 -0.33372 -0.57533 -0.14577 0.88337 0.43392 -0.56538 0.53870 0.03761 0.08095 0.03607 -0.11275 -0.30035 -0.21992 0.10682 -0.15932 -0.15329 -0.20065 -1.61781 0.03686 0.74853 -0.28720 -0.35809 0.13713 -0.46906 0.12895 -0.95356 0.73545 -1.52720 1.43603 -0.36460 -0.61539 -0.21592 0.31355 0.13075 -0.00511 -0.00686 0.00300 -0.02100 0.00204 -0.11990 -0.02722 -0.03091 -0.00461 0.05052 0.00707 -0.00506 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74100 1.22743 0.97639 1.00981 1.06816 0.87403 1.79406 1.81062 1.79353 0.21193 0.20941 0.21118 0.64160 0.85265 0.64753 0.47322 0.95428 0.47034 1.13231 0.85935 0.94823 0.87060 1.05123 1.14944 1.25435 0.20148 0.31737 0.45738 1.13251 0.85916 0.97916 0.83844 1.25714 1.11763 1.01517 0.37365 0.27730 0.34156 1.15940 0.83097 0.84729 0.78009 1.01628 1.02707 1.02023 0.23797 0.32662 0.23753 1.17430 0.81405 0.73520 0.54645 0.85642 0.83049 0.93497 0.12130 0.02230 0.20530 1.17428 0.81417 0.71816 0.77767 0.80956 0.94279 0.92554 0.10858 0.27556 0.23594 1.17457 0.81391 0.80733 0.20716 0.91140 0.80375 0.75388 0.05756 0.08048 0.16489 1.17427 0.81434 0.75097 0.65896 0.70768 0.98879 0.97235 0.05817 0.20674 0.18940 0.51543 0.21178 0.51103 0.20981 0.51187 0.19221 0.50555 0.22082 0.50756 0.23428 0.51389 0.38442 0.51357 0.24082 0.51428 0.24591 0.51592 0.24716 -0.8254 3.0241 0.1953 3.1408 -53.3856 -63.2268 -52.2808 -6.5417 2.0163 2.2183 2.9121 -6.9291 4.0170 -6.5417 2.0163 2.2183 -117.4973 -11.0187 -0.7205 -24.4483 -4.4820 14.6776 -18.6597 -7.1519 -2.0994 11.0612 -1538.4491 -425.7685 -102.7329 -113.7414 36.9889 -73.2807 15.2928 -1.6889 1.9464 -320.3306 -256.0428 -85.2355 15.8720 -1.6239 -13.4805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.766282 0.000000 5.067081 2.330789 0.000000 3.266711 3.627428 2.786967 0.000000 2.873446 2.407686 2.478043 1.457603 0.000000 1.895057 3.035692 3.375610 2.555879 1.568750 0.000000 4.224257 1.391718 1.251806 2.426640 1.531420 2.502390 0.000000 6.163974 1.485350 2.744989 4.841017 3.785099 4.348932 2.436540 0.000000 3.078804 2.496713 3.252683 2.121645 1.108068 2.168934 2.141286 3.949613 0.000000 2.417290 3.500692 3.272626 2.836803 2.213784 1.103145 2.768836 4.590508 3.095418 0.000000 2.477664 2.760738 3.771421 3.495077 2.222320 1.102142 2.760379 3.994375 2.489161 1.803925 0.000000 2.798038 4.463183 3.759487 1.023214 2.095775 2.737971 3.345927 5.758610 2.576983 3.026101 3.763608 0.000000 3.979105 3.860438 2.363597 1.023806 2.097662 3.065621 2.495962 4.846630 2.957018 3.001491 4.006075 1.730512 0.000000 1.387259 4.678294 5.492401 3.706828 3.072675 2.461307 4.437703 6.132029 2.761802 3.362319 2.651398 3.338705 4.608383 0.000000 6.798575 2.130987 2.748691 4.969341 4.154426 5.020196 2.737756 1.102572 4.289767 5.257996 4.835806 5.953586 4.880046 6.755699 0.000000 6.324769 2.134872 2.713203 5.109700 4.123936 4.439692 2.721298 1.102827 4.533775 4.420816 4.110265 6.010936 4.952891 6.505350 1.797959 0.000000 6.608618 2.059892 3.808258 5.659644 4.465197 4.883450 3.312804 1.098521 4.425402 5.243600 4.311418 6.520536 5.790537 6.401616 1.816395 1.817866 0.000000 3.2902735 0.8186739 0.7038108 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2350 LenP2D= 8201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -760.338583501028 -760.274457452658 0.064126048369 -760.455912414192 -0.181454961534 -760.415081628951 0.040830785242 -760.506811245023 -0.091729616072 -760.526288035774 -0.019476790751 -760.526451749064 -0.000163713290 -760.526508909569 -0.000057160505 -760.526512294145 -0.000003384576 -760.526421843669 0.000090450476 -760.526421877809 -0.000000034140 -760.526421887596 -0.000000009787 -760.526421961007 -0.000000073411 -760.526421981118 -0.000000020111 -760.526421981399 -0.000000000281 -760.526421981412 -0.000000000013 -760.526421981424 -0.000000000012 -760.526421981 17 7.584229830746e+02 -2.714277737047e+03 7.355877242060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17075506. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24744823e-01 1.18976099e+00 7.68465486e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031240992 -0.005361930 -0.018359283 0.009766949 0.017545410 0.009182366 -0.021925663 -0.021443543 -0.015172979 0.006433428 -0.010003327 0.009150424 0.002544925 -0.020405828 -0.010924577 -0.023334543 0.025110099 0.003438125 0.024796377 0.008367214 0.009246571 -0.023676996 0.006492689 -0.003439605 0.001871835 0.004572520 0.004815160 0.003251460 -0.003801227 -0.003447796 -0.003240116 0.005936251 -0.000971573 0.009507072 -0.001880171 0.007976441 -0.008649373 -0.007507613 -0.008164731 -0.003227056 0.007149054 0.019650172 -0.004514714 -0.005957871 -0.000034711 -0.003282081 -0.004313686 -0.005434180 0.002437503 0.005501959 0.002490175 0.031240992 0.012070682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.543538460724 -760.543560664971 -0.000022204247 -760.543559310761 0.000001354210 -760.543561001678 -0.000001690917 -760.543561046728 -0.000000045050 -760.543561057933 -0.000000011205 -760.543561058127 -0.000000000194 -760.543561058139 -0.000000000012 -760.543561058135 0.000000000004 -760.543561058 9 7.578053869635e+02 -2.694031761638e+03 7.259217130858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17074288. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -88.089397 -18.820803 -18.773963 -13.971476 -10.038664 -9.960124 -9.958133 -9.940188 -7.691263 -5.714492 -5.709836 -5.699869 -1.021416 -0.943872 -0.815948 -0.721881 -0.687347 -0.635137 -0.571479 -0.512824 -0.482905 -0.439679 -0.437198 -0.415425 -0.409198 -0.399251 -0.373820 -0.371375 -0.349429 -0.337237 -0.315270 -0.298558 -0.269968 -0.241969 -0.214559 -0.179040 -0.061791 0.000553 0.015588 0.032205 0.076377 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N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74104 1.22738 0.97714 1.00945 1.07250 0.88331 1.79287 1.80897 1.79423 0.21238 0.20981 0.21136 0.62150 0.82906 0.65049 0.50171 0.93258 0.53336 1.13241 0.85927 0.95339 0.88911 1.02378 1.15656 1.23272 0.21638 0.35540 0.44690 1.13254 0.85915 0.97751 0.85388 1.24795 1.09818 1.02843 0.39766 0.31752 0.32390 1.15922 0.83128 0.82465 0.76271 0.98566 0.95174 1.16653 0.21177 0.24323 0.45713 1.17436 0.81411 0.73482 0.55266 0.83486 0.82866 0.93111 0.07591 -0.00746 0.18106 1.17441 0.81416 0.72010 0.79232 0.77467 0.92414 0.91853 0.12547 0.25008 0.23737 1.17467 0.81390 0.80939 0.24678 0.89223 0.77238 0.76264 0.05707 0.10440 0.14018 1.17437 0.81432 0.75206 0.67510 0.68652 0.98050 0.96159 0.06662 0.20435 0.18721 0.51157 0.23731 0.50830 0.21388 0.50848 0.20838 0.49447 0.21766 0.49178 0.20426 0.49303 0.40442 0.50944 0.24283 0.50966 0.24729 0.51282 0.25110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H -0.009146 -0.265923 -0.236723 -0.593912 -0.120085 -0.731247 0.226362 -0.502633 0.251116 0.277827 0.283140 0.287868 0.303961 0.102548 0.247730 0.243041 0.236075 0.00000 -5.51836386e-01 8.84389201e-01 1.10045153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4026 2.2479 0.2797 2.6643 -53.1832 -58.3789 -56.0876 -5.5419 1.2839 2.0066 2.7000 -2.4956 -0.2044 -5.5419 1.2839 2.0066 -128.7985 -26.3880 3.2044 -26.3477 -5.5285 16.8665 -21.4733 -4.0133 -0.0164 13.0121 -1606.4415 -394.4898 -127.9668 -119.3163 35.3066 -82.6031 15.9587 -4.9275 -2.3162 -328.3461 -280.6105 -94.4393 18.4691 -1.7957 -16.0931 0 -760.5435611 5.617E-9 5.612E-5 2.0073778,-1.8554459,-0.1519319,-4.1203006,0.9545438,1.4918686 C01 [X(C4H9N1O2S1)] -0.5518364 0.8843892 0.1100452 @ 0.000001157 0.000021080 0.000042025 -0.000031663 0.000040626 0.000030157 0.000073150 0.000126801 0.000091728 0.000096968 -0.000002521 -0.000119602 0.000013508 0.000026185 0.000053989 0.000034668 -0.000060213 0.000005419 -0.000091048 -0.000205123 -0.000135333 0.000043614 -0.000038733 -0.000029353 -0.000004198 0.000000495 -0.000019769 -0.000035769 0.000001886 0.000025312 0.000015363 0.000047628 -0.000018061 -0.000074093 -0.000024128 0.000037191 -0.000003665 0.000018483 0.000058856 -0.000003035 -0.000012991 -0.000028416 -0.000010749 0.000022062 0.000017895 -0.000002738 0.000022925 -0.000001518 -0.000021469 0.000015538 -0.000010518 126.1133 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029145 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.1133 0 1 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10096.inp" -scrdir="/scratch/" chk=000029145-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000064 0.014905 0.006630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.7611054654 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.766282 0.000000 5.067081 2.330790 0.000000 3.266710 3.627428 2.786967 0.000000 2.873445 2.407687 2.478044 1.457602 0.000000 1.895056 3.035693 3.375611 2.555879 1.568750 0.000000 4.224257 1.391718 1.251806 2.426641 1.531421 2.502391 0.000000 6.163974 1.485350 2.744989 4.841017 3.785099 4.348932 2.436539 0.000000 3.078804 2.496713 3.252683 2.121645 1.108067 2.168934 2.141286 3.949613 0.000000 2.417289 3.500692 3.272626 2.836804 2.213784 1.103145 2.768837 4.590508 3.095418 0.000000 2.477664 2.760739 3.771421 3.495077 2.222321 1.102142 2.760379 3.994375 2.489161 1.803925 0.000000 2.798038 4.463184 3.759487 1.023214 2.095775 2.737971 3.345928 5.758610 2.576983 3.026101 3.763608 0.000000 3.979105 3.860438 2.363597 1.023806 2.097662 3.065622 2.495962 4.846629 2.957018 3.001491 4.006076 1.730512 0.000000 1.387260 4.678295 5.492401 3.706827 3.072675 2.461307 4.437704 6.132029 2.761803 3.362320 2.651398 3.338705 4.608383 0.000000 6.798575 2.130987 2.748691 4.969341 4.154426 5.020196 2.737755 1.102571 4.289767 5.257996 4.835806 5.953587 4.880046 6.755699 0.000000 6.324769 2.134872 2.713202 5.109700 4.123937 4.439692 2.721297 1.102827 4.533774 4.420817 4.110265 6.010936 4.952890 6.505350 1.797959 0.000000 6.608618 2.059892 3.808258 5.659644 4.465197 4.883450 3.312803 1.098521 4.425402 5.243600 4.311419 6.520537 5.790536 6.401616 1.816394 1.817866 0.000000 C4H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,5,7,4,3,2,1/CRV:4.3,6.1/rA:17SOO1NCCC3CHHHHHHHHH/rB:;;;s4;s1s5;s2s3s5;s2;s5;s6;s6;s4;s4;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 3.2902737 0.8186739 0.7038108 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= 2485 NPrTT= 12129 LenC2= 2350 LenP2D= 8201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -760.362762251666 -760.282559155588 0.080203096077 -760.469208710479 -0.186649554890 -760.417300792143 0.051907918336 -760.526124785780 -0.108823993637 -760.543224874068 -0.017100088288 -760.543460109414 -0.000235235346 -760.543528702735 -0.000068593321 -760.543534241454 -0.000005538719 -760.543553437316 -0.000019195862 -760.543553376795 0.000000060522 -760.543553509930 -0.000000133135 -760.543553539925 -0.000000029995 -760.543553570340 -0.000000030415 -760.543553570902 -0.000000000562 -760.543553570924 -0.000000000022 -760.543553570925 -0.000000000001 -760.543553571 17 7.578053673198e+02 -2.694031711278e+03 7.259216849218e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17074464. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17066286. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 1.04D+02 4.82D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 4.15D+01 2.10D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 6.50D-02 3.22D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 3.52D-05 6.76D-04. 29 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 2.30D-09 6.75D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 9.00D-14 4.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.389 0.787 67.786 -4.213 6.473 56.192 141.098 -3.844 120.365 -11.576 25.690 99.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT297.500S Wed May 3 10:29:23 2017 -88.08940 -18.82081 -18.77396 -13.97148 -10.03867 -9.96012 -9.95814 -9.94019 -7.69126 -5.71449 -5.70984 -5.69987 -1.02142 -0.94387 -0.81595 -0.72188 -0.68735 -0.63514 -0.57148 -0.51283 -0.48290 -0.43968 -0.43720 -0.41543 -0.40920 -0.39925 -0.37382 -0.37138 -0.34943 -0.33724 -0.31527 -0.29856 -0.26997 -0.24197 -0.21456 -0.17904 -0.06179 0.00055 0.01559 0.03220 0.07637 0.09343 0.11112 0.12817 0.13336 0.14956 0.16103 0.16412 0.16835 0.19120 0.20400 0.22341 0.23358 0.24281 0.26816 0.27815 0.30442 0.31535 0.32900 0.36446 0.39433 0.41221 0.44057 0.45180 0.48590 0.49552 0.50706 0.55088 0.57397 0.60525 0.61065 0.63589 0.67806 0.70852 0.74307 0.77412 0.82289 0.82812 0.84184 0.88197 0.93554 0.97526 0.99086 1.00890 1.02566 1.04314 1.05763 1.09975 1.10786 1.14576 1.32550 1.41006 1.64178 1.71414 5.11827 5.13813 5.14085 7.33427 22.38534 22.49536 22.55369 22.61620 31.48149 41.49289 41.52689 191.56220 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H -0.009105 -0.265901 -0.236713 -0.593912 -0.120057 -0.731341 0.226307 -0.502617 0.251136 0.277840 0.283162 0.287865 0.303963 0.102533 0.247733 0.243038 0.236069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O N C C C C 0.093428 -0.265901 -0.236713 -0.002084 0.131079 -0.170340 0.226307 0.224223 0.00000 -4.86629577e-01 -9.26875350e-01 -5.21096903e-02 9.63894765e+01 7.86767356e-01 6.77857495e+01 -4.21310591e+00 6.47307120e+00 5.61920672e+01 -12.5454 -5.8074 -0.0036 -0.0023 -0.0010 6.9444 47.0571 93.5935 94.7347 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 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 46.8082 93.5643 94.6070 108.9476 201.9337 208.9774 221.8637 258.4214 313.3454 330.6489 368.3865 495.9842 568.8008 616.8560 643.6014 742.0014 782.0922 819.5676 885.3165 948.3612 1014.2356 1113.9278 1114.5927 1142.4885 1149.6252 1163.3585 1231.7608 1252.7124 1314.6636 1362.4752 1423.6131 1428.5820 1453.0378 1464.2663 1600.8526 1653.3122 2427.1141 2988.2518 3007.5367 3030.6913 3110.7502 3114.7428 3153.7306 3470.3557 3608.2446 4.8765 1.2974 2.4292 3.1373 3.7250 2.5618 1.3718 5.4385 1.4837 2.5611 2.6567 2.5462 1.3774 5.8758 4.4457 3.5991 1.4890 3.2503 2.6349 4.6248 2.4628 1.2787 2.0701 1.5417 1.4825 1.6963 1.7591 1.2370 1.2116 1.5501 1.1942 1.0909 1.0498 1.0507 1.4114 3.2076 1.0382 1.0841 1.0295 1.0568 1.1048 1.1086 1.1051 1.0440 1.1001 0.0063 0.0067 0.0128 0.0219 0.0895 0.0659 0.0398 0.2140 0.0858 0.1650 0.2124 0.3690 0.2626 1.3173 1.0850 1.1675 0.5366 1.2863 1.2168 2.4507 1.4926 0.9349 1.5152 1.1856 1.1544 1.3527 1.5726 1.1437 1.2338 1.6954 1.4259 1.3118 1.3059 1.3273 2.1311 5.1658 3.6034 5.7038 5.4865 5.7191 6.2988 6.3367 6.4757 7.4079 8.4383 0.4215 0.4126 0.8015 1.6879 10.6680 0.9091 28.6576 1.7844 50.8421 5.1369 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