Gaussian 09 GINC-KIMIK2033 CBGUSER 000164861 EM64L-G09RevD.01 5-Sep-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 122.0584 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32463.inp" -scrdir="/scratch/" chk=000164861.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 5 8 7 8 5 6 7 10 11 12 13 14 15 9 16 17 18 1.4346 1.3631 1.2262 1.2236 1.4573 1.4543 1.386 1.0956 1.0956 1.0936 1.0933 1.0937 1.1023 1.4984 1.0938 1.093 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 1 1 1 4 4 10 4 4 4 12 12 13 2 2 4 1 1 3 8 8 8 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 7 4 10 11 10 11 11 12 13 14 13 14 14 4 15 15 3 9 9 16 17 18 17 18 18 115.5625 117.8008 121.106 121.0932 108.7192 110.6198 108.9072 109.4017 109.1389 110.0233 108.8206 111.2042 108.7957 109.2042 109.6977 109.1022 127.3827 120.582 112.0353 126.4036 109.5247 124.0717 109.3636 109.8367 109.8345 108.5466 108.5745 110.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 8 8 8 5 5 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 4 10 11 3 9 1 10 11 1 10 11 12 13 14 12 13 14 2 15 2 15 16 17 18 16 17 18 -179.6334 -59.4845 61.5519 0.0058 179.9206 89.1996 -31.7017 -152.1314 -90.799 148.2996 27.87 -57.8488 -178.1789 61.6336 122.1498 1.8197 -118.3678 -0.0002 -179.9334 -179.9988 0.068 179.8149 60.7897 -61.1271 -0.268 -119.2932 118.79 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 82 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2509 LenP2D= 8998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00146 0.00301 0.00619 0.01002 0.01803 0.02105 0.04030 0.05709 0.06331 0.07075 0.07186 0.07281 0.07440 0.07882 0.09870 0.14588 0.15617 0.15886 0.16046 0.16241 0.16338 0.16489 0.17003 0.19870 0.20729 0.23958 0.24185 0.24566 0.26092 0.27751 0.30518 0.33481 0.33631 0.34133 0.34314 0.34401 0.34452 0.34510 0.34946 0.35131 0.35742 0.38504 0.40845 0.46903 0.50881 0.87033 0.91881 RFO step: Lambda=-4.83166335D-09. 1 2 0.00040519 0.00000012 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.84759 2.65476 2.37773 2.36662 2.73209 2.78843 2.64021 2.08374 2.07688 2.08511 2.08544 2.08717 2.10465 2.85709 2.07783 2.08772 2.08301 2.04136 2.08602 2.08248 2.11421 1.95689 1.88499 1.80918 1.93015 1.89977 1.98065 1.94214 1.90486 1.93367 1.89834 1.88639 1.89758 2.18210 2.14941 1.95159 2.15176 1.92219 2.20914 1.91681 1.91202 1.92883 1.90459 1.92866 1.87226 -1.68268 0.44820 2.55434 0.05275 -3.07545 1.42451 -0.68041 -2.86751 -1.68407 2.49420 0.30709 -1.07228 3.11580 1.02690 2.03568 -0.05942 -2.14832 -0.02529 3.13019 -3.13332 0.02216 -2.93873 1.25283 -0.80645 0.21680 -1.87482 2.34908 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00003 -0.00003 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00004 0.00003 -0.00006 0.00000 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00006 0.00014 0.00009 -0.00001 0.00007 -0.00005 -0.00010 -0.00005 -0.00025 -0.00030 -0.00026 -0.00050 -0.00045 -0.00051 -0.00030 -0.00025 -0.00031 0.00017 0.00019 -0.00003 -0.00002 0.00028 0.00032 0.00032 0.00036 0.00040 0.00040 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00008 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00001 -0.00011 -0.00008 -0.00009 -0.00007 -0.00007 -0.00007 0.00004 0.00003 0.00004 0.00002 0.00002 -0.00008 -0.00009 -0.00102 -0.00113 -0.00109 -0.00105 -0.00116 -0.00112 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00004 -0.00005 0.00002 0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00005 0.00001 -0.00004 -0.00004 0.00007 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00010 0.00016 0.00010 0.00003 0.00009 -0.00005 -0.00008 -0.00004 -0.00036 -0.00038 -0.00035 -0.00057 -0.00053 -0.00058 -0.00026 -0.00022 -0.00027 0.00020 0.00021 -0.00012 -0.00010 -0.00074 -0.00081 -0.00078 -0.00069 -0.00076 -0.00072 2.84759 2.65476 2.37772 2.36662 2.73207 2.78841 2.64023 2.08374 2.07689 2.08512 2.08544 2.08716 2.10466 2.85709 2.07783 2.08772 2.08302 2.04141 2.08605 2.08243 2.11422 1.95695 1.88496 1.80917 1.93019 1.89974 1.98062 1.94220 1.90481 1.93369 1.89831 1.88634 1.89765 2.18210 2.14942 1.95158 2.15180 1.92217 2.20913 1.91681 1.91203 1.92882 1.90463 1.92864 1.87224 -1.68258 0.44835 2.55444 0.05279 -3.07536 1.42445 -0.68048 -2.86755 -1.68444 2.49381 0.30674 -1.07285 3.11527 1.02632 2.03542 -0.05964 -2.14859 -0.02509 3.13040 -3.13344 0.02205 -2.93947 1.25202 -0.80723 0.21611 -1.87558 2.34836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001273 0.000405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 5 8 7 8 5 6 7 10 11 12 13 14 15 9 16 17 18 1.5069 1.4048 1.2582 1.2524 1.4458 1.4756 1.3971 1.1027 1.099 1.1034 1.1036 1.1045 1.1137 1.5119 1.0995 1.1048 1.1023 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 1 1 1 4 4 10 4 4 4 12 12 13 2 2 4 1 1 3 8 8 8 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 7 4 10 11 10 11 11 12 13 14 13 14 14 4 15 15 3 9 9 16 17 18 17 18 18 116.9611 119.52 119.3173 121.1351 112.1214 108.0022 103.6581 110.5895 108.8487 113.4828 111.2766 109.1407 110.7914 108.7671 108.0819 108.7233 125.0251 123.1523 111.8176 123.2869 110.1335 126.5746 109.8253 109.5505 110.5138 109.1247 110.5039 107.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 8 8 8 5 5 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 5 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 4 10 11 3 9 1 10 11 1 10 11 12 13 14 12 13 14 2 15 2 15 16 17 18 16 17 -96.4102 25.6797 146.3531 3.0225 -176.2103 81.6182 -38.9843 -164.2962 -96.4904 142.9071 17.5952 -61.4371 178.5222 58.837 116.6362 -3.4045 -123.0897 -1.4489 179.3466 -179.526 1.2695 -168.3767 71.7821 -46.2061 12.422 -107.4193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.481592 0.000000 2.309765 5.007164 0.000000 2.350233 2.342631 4.157417 0.000000 1.434592 2.896211 2.725929 1.457281 0.000000 3.192357 3.637251 4.991268 1.454283 2.493088 0.000000 3.199320 1.226166 5.014575 1.385960 2.476173 2.473387 0.000000 1.363139 4.514432 1.223583 3.607484 2.367239 4.414903 4.437135 0.000000 2.338505 5.431312 2.407614 4.675298 3.672819 5.359764 5.390206 1.498395 0.000000 2.089390 3.864704 2.709759 2.094011 1.095641 2.590039 3.316717 2.661693 4.034966 0.000000 2.068093 2.562719 2.716303 2.090680 1.095604 3.362172 2.592586 2.650676 4.016102 1.795218 0.000000 2.961861 4.274624 4.832388 2.082591 2.738084 1.093643 3.186296 4.111355 4.831169 2.776024 3.774036 0.000000 4.076400 3.796461 6.012131 2.111965 3.424179 1.093298 2.571178 5.371016 6.221605 3.641932 4.170799 1.782683 0.000000 3.718681 4.256051 5.101952 2.082313 2.765386 1.093692 3.163995 4.762419 5.863310 2.449896 3.556718 1.788444 1.781594 0.000000 4.094909 2.023295 6.037092 2.069341 3.415429 2.560324 1.102261 5.400366 6.264362 4.125503 3.654319 3.331216 2.174606 3.293587 0.000000 3.276255 6.314894 2.546618 5.624605 4.483421 6.321891 6.356028 2.128012 1.093807 4.715023 4.700203 5.800843 7.231825 6.727256 7.276719 0.000000 2.612157 5.120221 3.103355 4.790540 3.969180 5.618731 5.239082 2.133361 1.092964 4.575537 4.185277 5.158659 6.357796 6.268033 6.088573 1.775246 0.000000 2.614697 5.879896 3.100701 4.789752 3.970220 5.189474 5.630158 2.133283 1.092898 4.214223 4.560016 4.469253 6.018519 5.714941 6.378468 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 1.13234 0.85929 0.95380 0.86107 1.01483 1.26240 1.17638 0.12989 0.44847 0.36867 1.13248 0.85923 0.97412 0.84425 1.26530 1.07175 1.05831 0.42077 0.22189 0.37809 1.13249 0.85919 0.97618 0.84210 1.27698 1.01336 1.10593 0.41968 0.37592 0.22514 1.15918 0.83116 0.82718 0.62841 0.98790 0.96240 1.14522 0.12784 0.04204 0.37575 1.17434 0.81429 0.75419 0.60186 0.74320 1.03041 0.82836 0.02322 0.20551 0.07989 1.17421 0.81440 0.73737 0.68359 0.95803 0.79337 0.95932 0.20180 0.08385 0.20405 1.17451 0.81432 0.79898 0.33654 0.90185 0.86095 0.77064 0.15499 0.07002 0.16791 1.17458 0.81408 0.81345 0.18493 0.82368 0.73126 0.91560 0.05064 0.15170 0.05290 1.17413 0.81430 0.72904 0.70101 0.92169 0.94204 0.90138 0.18843 0.21015 0.17250 0.51623 0.24856 0.51019 0.21206 0.51473 0.23521 0.51337 0.25793 0.51605 0.24807 0.51842 0.31976 0.50798 0.24677 0.50699 0.23922 0.50810 0.24949 0.8295 -4.3878 1.6479 4.7599 -51.7266 -55.8988 -54.7150 -8.9186 -5.9435 0.6195 2.3869 -1.7853 -0.6015 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3.272739 4.395945 1.841073 0.000000 3.052900 4.326115 2.779459 2.139254 2.846477 1.103391 3.215792 3.017659 4.159120 2.998194 3.866803 0.000000 4.170634 3.823363 4.381509 2.112594 3.434161 1.103568 2.565272 4.568435 5.770643 3.709371 4.180113 1.794111 0.000000 3.749790 4.353605 3.309526 2.134062 2.821501 1.104483 3.248521 3.877110 5.298930 2.544219 3.715238 1.787136 1.794508 0.000000 4.225732 2.087170 5.442234 2.085432 3.407346 2.584319 1.113735 5.187764 6.258057 4.137080 3.604790 3.329132 2.158669 3.377397 0.000000 3.330402 6.806740 2.640460 5.312313 4.616663 5.324052 6.355174 2.149993 1.099539 4.650018 5.330666 4.475907 6.211960 5.661371 6.990155 0.000000 2.749363 6.162044 3.102884 5.157833 4.132373 5.646971 6.033180 2.150418 1.104776 4.307659 4.506652 5.065694 6.594023 6.015933 6.878627 1.795961 0.000000 2.567774 5.605639 3.244730 4.606752 4.040818 4.952522 5.332285 2.160768 1.102283 4.500241 4.566472 4.222886 5.712219 5.586063 5.986694 1.809164 1.777281 0.000000 2.9873485 0.9152143 0.7762852 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2515 LenP2D= 9071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.94D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.529390015493 -475.365417971412 0.163972044081 -475.702688248014 -0.337270276602 -475.743916306723 -0.041228058710 -475.766412282819 -0.022495976096 -475.770893156660 -0.004480873841 -475.771061137572 -0.000167980912 -475.771104044403 -0.000042906830 -475.771105691506 -0.000001647103 -475.771091388841 0.000014302665 -475.771091414331 -0.000000025490 -475.771091484181 -0.000000069850 -475.771091496104 -0.000000011923 -475.771091510552 -0.000000014448 -475.771091510680 -0.000000000128 -475.771091510692 -0.000000000012 -475.771091510689 0.000000000003 -475.771091511 17 4.742319788965e+02 -2.028098677950e+03 6.212021902176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18327712. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26337712e-01 -1.72631259e+00 6.48345562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005585815 -0.005281547 0.019241667 -0.015599548 0.043587632 -0.010929249 -0.002059992 -0.000188685 -0.044697316 -0.007564098 0.007568276 -0.006314665 0.033374825 0.003551495 -0.012841829 -0.004959756 -0.001886161 -0.000222066 0.011878410 -0.030014779 0.008304089 -0.022332472 0.003732672 0.035399411 -0.008379233 0.001680452 0.000227267 -0.002901759 -0.004069599 -0.003685700 0.000691328 0.004211410 -0.003954961 -0.002229198 -0.007370793 0.005004663 0.004838971 0.000931908 0.002562092 0.002003705 -0.008695516 -0.004453018 0.006875295 -0.007533851 0.003540813 -0.003785454 0.000568412 -0.001905985 0.002748882 0.002184600 0.007243358 0.001814281 -0.002975925 0.007481428 0.044697316 0.013383779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.783097190065 -475.783186815271 -0.000089625206 -475.783186456140 0.000000359131 -475.783187025338 -0.000000569197 -475.783149009715 0.000038015623 -475.783149125326 -0.000000115611 -475.783149112972 0.000000012354 -475.783149166747 -0.000000053774 -475.783149178903 -0.000000012156 -475.783149179119 -0.000000000217 -475.783149179127 -0.000000000008 -475.783149179128 -0.000000000001 -475.783149179 12 4.736750386827e+02 -2.027866598485e+03 6.215430451157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328788. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812212 -18.772433 -18.749918 -14.052458 -10.041828 -10.005119 -9.994992 -9.945256 -9.915815 -1.015978 -0.961313 -0.939579 -0.871929 -0.709616 -0.672081 -0.646437 -0.559078 -0.504959 -0.484914 -0.449046 -0.445478 -0.421952 -0.414939 -0.408268 -0.384473 -0.373257 -0.367280 -0.354965 -0.346554 -0.341114 -0.314467 -0.276039 -0.240645 -0.227528 -0.217350 -0.057423 -0.045178 0.048532 0.070658 0.083551 0.100197 0.102751 0.112044 0.123582 0.131257 0.146927 0.158076 0.165243 0.167883 0.178404 0.188104 0.207098 0.213067 0.231941 0.246302 0.259648 0.273046 0.283783 0.302385 0.320281 0.339038 0.349529 0.363838 0.374370 0.385413 0.411808 0.445181 0.489900 0.505181 0.580269 0.593485 0.612750 0.629261 0.674952 0.700351 0.704813 0.730909 0.768381 0.821289 0.825215 0.845505 0.867660 0.895203 0.926510 0.951425 0.977798 1.035075 1.048294 1.079304 1.093084 1.103538 1.146075 1.157628 1.197872 1.285894 1.358203 1.617554 1.627648 1.715409 22.349500 22.377845 22.470933 22.548707 22.599999 31.433839 41.491055 41.514128 41.515183 29.115737 29.117146 29.118006 22.046530 15.958334 15.957986 15.959540 15.957838 15.954896 2.464320 2.481241 2.801374 2.180394 1.573878 1.532800 1.702524 1.753965 1.584338 1.262883 1.554643 1.592709 1.806872 1.260494 1.318466 1.436785 1.401971 1.268812 2.141241 1.536730 1.608872 2.187933 2.379872 2.401695 2.130748 2.285948 2.254896 2.126581 2.172031 1.460743 1.479238 1.476028 1.394823 1.392771 1.574275 1.082417 0.994121 1.188941 1.011594 1.219594 1.621462 1.857064 1.948237 1.624949 1.380967 1.317440 1.270791 1.486146 1.791818 1.731213 2.028557 1.741132 2.042090 2.388855 2.102994 1.760896 2.043093 1.916461 3.300336 3.181216 2.429985 2.623139 2.316779 2.485975 2.201418 2.665220 2.505201 2.657021 2.805482 2.810109 2.686462 2.700832 2.982497 2.806986 2.854872 2.888996 2.870458 2.599576 2.577168 2.616230 2.763448 2.601340 2.613403 2.656530 2.950474 2.962884 3.828191 5.111168 5.085826 5.037663 57.404550 57.395629 57.393712 57.396056 57.386918 80.075604 105.847155 105.847703 105.847333 4.736750386827D+02 PT2070.600S Tue Sep 5 20:51:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.207159 -0.226192 -0.226974 -0.087078 -0.255266 -0.609977 -0.050714 0.287177 -0.754694 0.235209 0.277748 0.250055 0.228703 0.235883 0.161827 0.245255 0.253790 0.242407 0.00000 -10.00512 -9.99499 -9.94526 -9.91582 -1.01598 -0.96131 -0.93958 -0.87193 -0.70962 -0.67208 -0.64644 -0.55908 -0.50496 -0.48491 -0.44905 -0.44548 -0.42195 -0.41494 -0.40827 -0.38447 -0.37326 -0.36728 -0.35496 -0.34655 -0.34111 -0.31447 -0.27604 -0.24064 -0.22753 -0.21735 -0.05742 -0.04518 0.04853 0.07066 0.08355 0.10020 0.10275 0.11204 0.12358 0.13126 0.14693 0.15808 0.16524 0.16788 0.17840 0.18810 0.20710 0.21307 0.23194 0.24630 0.25965 0.27305 0.28378 0.30239 0.32028 0.33904 0.34953 0.36384 0.37437 0.38541 0.41181 0.44518 0.48990 0.50518 0.58027 0.59349 0.61275 0.62926 0.67495 0.70035 0.70481 0.73091 0.76838 0.82129 0.82522 0.84550 0.86766 0.89520 0.92651 0.95142 0.97780 1.03507 1.04829 1.07930 1.09308 1.10354 1.14608 1.15763 1.19787 1.28589 1.35820 1.61755 1.62765 1.71541 22.34950 22.37784 22.47093 22.54871 22.60000 31.43384 41.49106 41.51413 41.51518 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 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 1.13247 0.85922 0.95678 0.89357 1.03658 1.18849 1.17555 0.22074 0.37249 0.40099 1.13255 0.85919 0.97621 0.86038 1.25587 1.04277 1.07129 0.43906 0.22055 0.39470 1.13254 0.85916 0.97519 0.86095 1.24787 1.05497 1.07368 0.43814 0.27980 0.33643 1.15922 0.83115 0.83097 0.63141 0.99732 0.95391 1.13091 0.12083 0.05445 0.35848 1.17442 0.81425 0.75306 0.62764 0.75062 0.99488 0.82690 0.04521 0.19437 0.11118 1.17425 0.81443 0.73600 0.68904 0.96819 0.75910 0.96193 0.19214 0.06429 0.22024 1.17458 0.81431 0.80087 0.35192 0.86264 0.87780 0.76019 0.13385 0.06889 0.17083 1.17472 0.81403 0.81663 0.22121 0.81750 0.79327 0.80611 0.06493 0.08744 0.10310 1.17417 0.81434 0.72776 0.71383 0.89724 0.94555 0.90400 0.17345 0.21232 0.18022 0.50822 0.24390 0.50691 0.22422 0.51039 0.23361 0.51059 0.27544 0.50987 0.24675 0.51122 0.32423 0.50491 0.25011 0.50170 0.24439 0.50315 0.24373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.236872 -0.252563 -0.258742 -0.068637 -0.292535 -0.579603 -0.015888 0.301064 -0.742884 0.247877 0.268869 0.256005 0.213968 0.243373 0.164544 0.244978 0.253920 0.253125 0.00000 -3.82146652e-01 -9.91728685e-01 1.94613083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9713 -2.5207 0.4947 2.7463 -52.7332 -60.4474 -50.7479 -14.3238 -3.9500 -3.7520 1.9096 -5.8046 3.8949 -14.3238 -3.9500 -3.7520 -42.7719 13.5805 -16.4236 -10.9203 -11.6287 9.0229 -8.1501 8.1367 -5.8939 0.6930 -1273.2001 -428.0340 -170.6857 -164.2238 39.2834 -118.3749 -24.6887 49.9635 -13.3825 -335.3712 -241.9231 -95.8045 -24.8752 7.1588 -24.0664 0 -475.7831492 6.703E-9 8.198E-6 1.4197575,-4.3155447,2.8957872,-10.649369,-2.936718,-2.7894936 C01 [X(C5H9N1O3)] -0.3821467 -0.9917287 0.1946131 @ -0.000029367 -0.000000133 -0.000002612 -0.000001918 -0.000009936 -0.000003330 -0.000004940 -0.000010462 0.000003398 -0.000012973 -0.000007773 -0.000005573 0.000024817 -0.000011390 -0.000006645 0.000013613 0.000000316 0.000003850 0.000003680 0.000007192 0.000004445 0.000018573 0.000018730 0.000004306 -0.000007839 0.000003710 -0.000008345 -0.000000266 0.000001733 -0.000002223 0.000001049 -0.000000430 -0.000004316 -0.000003538 0.000002169 0.000006493 -0.000000187 -0.000002756 0.000005778 -0.000006296 -0.000001579 0.000002920 0.000001565 -0.000002947 0.000002117 -0.000001501 0.000004395 -0.000000685 0.000005576 0.000007531 -0.000000119 -0.000000047 0.000001631 0.000000543 122.0584 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000164861 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31010.inp" -scrdir="/scratch/" chk=000164861-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 000164861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 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| 0.000125 0.000037 0.092670 0.040309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.8653862966 108 252 108 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.596017 0.000000 2.339482 5.470225 0.000000 2.449831 2.356494 3.477940 0.000000 1.506878 2.836702 2.791835 1.445758 0.000000 3.253284 3.683331 3.326877 1.475576 2.523853 0.000000 3.330555 1.258241 4.804280 1.397141 2.453632 2.502248 0.000000 1.404839 4.911026 1.252361 3.311013 2.482703 3.566449 4.440645 0.000000 2.391991 5.856982 2.471998 4.588541 3.798386 4.868089 5.531411 1.511907 0.000000 2.124521 3.785934 2.382868 2.104127 1.102667 2.685201 3.300614 2.544405 4.001374 0.000000 2.064139 2.387472 3.743912 2.079611 1.099037 3.419361 2.514983 3.272739 4.395945 1.841073 0.000000 3.052900 4.326115 2.779459 2.139254 2.846477 1.103391 3.215792 3.017659 4.159120 2.998195 3.866804 0.000000 4.170634 3.823364 4.381510 2.112594 3.434161 1.103568 2.565273 4.568436 5.770643 3.709371 4.180114 1.794111 0.000000 3.749790 4.353605 3.309527 2.134062 2.821500 1.104484 3.248521 3.877110 5.298930 2.544219 3.715238 1.787136 1.794508 0.000000 4.225732 2.087170 5.442235 2.085433 3.407346 2.584319 1.113736 5.187765 6.258057 4.137080 3.604791 3.329132 2.158669 3.377397 0.000000 3.330402 6.806740 2.640459 5.312313 4.616663 5.324052 6.355173 2.149993 1.099539 4.650018 5.330666 4.475907 6.211960 5.661371 6.990155 0.000000 2.749363 6.162044 3.102884 5.157833 4.132374 5.646971 6.033180 2.150418 1.104775 4.307660 4.506652 5.065694 6.594024 6.015933 6.878628 1.795961 0.000000 2.567774 5.605639 3.244729 4.606751 4.040817 4.952521 5.332284 2.160768 1.102283 4.500241 4.566472 4.222886 5.712219 5.586062 5.986694 1.809164 1.777281 0.000000 C5H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,6,7,5,8,4,2,3,1/CRV:3.3,5.3,7.1,8.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s1s3;s8;s5;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.9873493 0.9152143 0.7762852 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= 2628 NPrTT= 13419 LenC2= 2515 LenP2D= 9071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.94D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.544186344417 -475.336256013060 0.207930331357 -475.708099300379 -0.371843287320 -475.755123045039 -0.047023744659 -475.778078605340 -0.022955560301 -475.782453869560 -0.004375264220 -475.783159871364 -0.000706001803 -475.783203408876 -0.000043537512 -475.783205858643 -0.000002449767 -475.783157476051 0.000048382592 -475.783157311157 0.000000164894 -475.783157586189 -0.000000275031 -475.783157605678 -0.000000019490 -475.783157621464 -0.000000015786 -475.783157622006 -0.000000000542 -475.783157622017 -0.000000000011 -475.783157622024 -0.000000000006 -475.783157622 17 4.736749727722e+02 -2.027866493770e+03 6.215429770796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18328968. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18322909. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.48D-15 1.75D-09 XBig12= 1.03D+02 5.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 3.07D+01 1.58D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 1.09D-01 4.29D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 2.76D-05 7.84D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 2.20D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 1.28D-13 4.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.908 -6.669 72.893 -0.976 0.110 52.009 131.662 -33.079 150.259 -4.463 4.469 80.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.400S 2017-09-11T23:32:04.000+02:00 -18.81222 -18.77243 -18.74992 -14.05247 -10.04183 -10.00512 -9.99499 -9.94526 -9.91581 -1.01598 -0.96132 -0.93958 -0.87193 -0.70961 -0.67208 -0.64644 -0.55908 -0.50496 -0.48492 -0.44905 -0.44548 -0.42195 -0.41494 -0.40827 -0.38447 -0.37326 -0.36728 -0.35497 -0.34656 -0.34111 -0.31447 -0.27604 -0.24064 -0.22753 -0.21735 -0.05743 -0.04518 0.04854 0.07066 0.08355 0.10018 0.10275 0.11204 0.12358 0.13126 0.14694 0.15810 0.16524 0.16787 0.17840 0.18811 0.20709 0.21307 0.23195 0.24630 0.25965 0.27306 0.28383 0.30239 0.32025 0.33904 0.34957 0.36378 0.37435 0.38537 0.41179 0.44518 0.48991 0.50518 0.58026 0.59349 0.61275 0.62925 0.67493 0.70034 0.70481 0.73092 0.76838 0.82128 0.82518 0.84549 0.86765 0.89520 0.92651 0.95140 0.97779 1.03507 1.04829 1.07930 1.09309 1.10354 1.14607 1.15763 1.19786 1.28587 1.35821 1.61755 1.62765 1.71540 22.34950 22.37784 22.47092 22.54870 22.60000 31.43383 41.49105 41.51413 41.51519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.236823 -0.252588 -0.258700 -0.068738 -0.292471 -0.579550 -0.015792 0.300936 -0.742852 0.247872 0.268861 0.256000 0.213951 0.243370 0.164515 0.244962 0.253926 0.253120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.236823 -0.252588 -0.258700 -0.068738 0.224263 0.133771 0.148723 0.300936 0.009155 0.00000 -5.53294207e-01 8.54632139e-01 -3.61704383e-01 8.89078873e+01 -6.66946048e+00 7.28930160e+01 -9.75942873e-01 1.09903797e-01 5.20087379e+01 -20.8074 -7.4225 -0.0009 -0.0009 -0.0005 5.7858 12.5129 21.8379 59.7051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.3878 20.1622 59.6835 77.1742 104.1350 196.5728 201.6715 263.5102 306.4699 386.3824 395.2663 515.3245 573.9500 620.9042 623.4459 777.8729 871.6533 886.5628 964.5231 986.5253 1041.2055 1045.5127 1057.7009 1118.1318 1185.8777 1219.7649 1278.6135 1371.6799 1378.0549 1384.6462 1391.6723 1430.5224 1446.0170 1451.7300 1453.5049 1461.8693 1488.5757 1634.6114 1648.7650 2941.3386 2990.4139 3008.8910 3049.6496 3080.5997 3096.5903 3099.0203 3141.5796 3143.6161 2.2567 1.2005 2.1960 3.2837 2.1245 4.2925 5.9463 2.7771 2.9100 2.6033 2.5941 3.9402 3.4064 5.0620 4.6729 5.0742 4.1898 7.6882 1.6044 1.8633 1.8542 1.7896 1.6921 1.3178 3.2744 2.2917 2.0025 1.4140 1.4444 1.2945 1.3375 1.0915 1.1985 1.0628 1.0498 1.0424 1.0806 6.6580 8.5723 1.0868 1.0335 1.0373 1.0587 1.1020 1.1011 1.0960 1.1082 1.1018 0.0004 0.0003 0.0046 0.0115 0.0136 0.0977 0.1425 0.1136 0.1610 0.2290 0.2388 0.6165 0.6611 1.1498 1.0701 1.8090 1.8756 3.5604 0.8794 1.0684 1.1844 1.1525 1.1153 0.9707 2.7130 2.0089 1.9289 1.5675 1.6161 1.4623 1.5262 1.3160 1.4765 1.3197 1.3067 1.3125 1.4108 10.4814 13.7298 5.5398 5.4453 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