Gaussian 09 GINC-KIMIK2073 CBGUSER 000136084 EM64L-G09RevD.01 10-Jul-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 116.0803 0 1 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14437.inp" -scrdir="/scratch/" chk=000136084.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 000136084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 8 9 3 5 3 6 12 8 9 6 7 8 9 10 11 13 1.3362 1.3433 1.336 1.342 1.0135 1.3653 1.3789 1.467 1.4014 1.4018 1.3987 1.0805 1.0807 1.0885 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 3 3 1 1 2 8 1 1 6 2 2 5 5 5 9 4 4 6 4 4 7 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 2 12 12 9 6 7 7 5 8 8 9 10 10 6 11 11 7 13 13 102.175 102.0466 119.3434 120.3209 120.3357 120.4269 108.0642 130.0002 121.9356 108.3709 130.4551 121.174 111.673 124.7745 123.5525 116.7135 117.8282 125.4583 128.077 113.0659 118.8571 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 5 5 3 3 6 6 3 3 9 9 8 8 1 1 7 7 1 1 6 6 2 2 5 5 5 5 10 10 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 5 5 3 3 6 6 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 12 6 7 1 12 5 8 6 11 7 13 2 8 2 8 9 10 9 10 4 11 4 11 4 13 4 13 -0.0055 179.9978 0.0018 179.9973 0.0067 -179.9966 -0.0047 179.9859 -0.0048 -179.9991 0.0054 179.9998 0.0019 -179.9896 -179.994 0.0144 179.9918 0.0007 -0.0132 179.9957 -179.9939 -0.0001 -0.0044 179.9894 0.004 -179.9902 179.9952 0.001 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 73 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1905 LenP2D= 7435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.30D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01767 0.01916 0.01948 0.02042 0.02066 0.02089 0.02092 0.02098 0.02140 0.02261 0.14712 0.15999 0.16000 0.16050 0.22151 0.23316 0.24571 0.25010 0.27523 0.34925 0.35063 0.35928 0.36433 0.41829 0.44075 0.45470 0.45985 0.47326 0.50312 0.51740 0.51999 0.57773 0.63175 RFO step: Lambda=-1.04885316D-05 EMin= 1.76687844D-02 1 2 3 0.00104534 0.00000126 0.00000000 0.00000119 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D23 D24 D25 D26 D27 D28 2.59556 2.62390 2.58692 2.62507 1.92775 2.54733 2.63124 2.73882 2.68700 2.69520 2.64627 2.06595 2.07013 2.06894 1.76802 1.76768 2.07707 2.10194 2.10418 2.07912 1.90454 2.29156 2.08709 1.90747 2.29002 2.08569 2.02567 2.13382 2.12369 2.10560 2.05100 2.12659 2.18320 2.00069 2.09930 0.00005 -3.14158 -0.00002 3.14158 -0.00006 3.14157 0.00003 -3.14157 -0.00001 -3.14158 0.00000 3.14159 -0.00001 -3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 -3.14159 -3.14157 0.00001 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00027 -0.00023 -0.00067 -0.00026 -0.00012 -0.00022 0.00076 -0.00102 0.00024 0.00030 -0.00010 -0.00028 -0.00024 -0.00009 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00030 0.00031 0.00013 -0.00038 0.00025 -0.00031 0.00005 0.00026 -0.00023 0.00038 -0.00015 0.00002 -0.00035 0.00033 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00016 -0.00009 0.00015 0.00001 -0.00029 0.00031 -0.00084 -0.00040 -0.00021 -0.00048 -0.00010 -0.00013 -0.00027 0.00072 0.00075 -0.00113 0.00053 0.00060 0.00003 -0.00016 -0.00016 0.00032 -0.00018 -0.00017 0.00035 -0.00043 0.00007 0.00036 -0.00049 0.00075 -0.00027 0.00021 -0.00015 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00025 -0.00099 -0.00034 -0.00026 -0.00040 0.00165 -0.00276 0.00094 0.00098 0.00010 -0.00071 -0.00054 -0.00009 -0.00078 -0.00091 0.00060 -0.00047 -0.00013 0.00001 0.00026 -0.00111 0.00085 0.00082 -0.00144 0.00061 -0.00089 -0.00022 0.00111 -0.00061 0.00189 -0.00128 0.00003 -0.00231 0.00228 -0.00016 -0.00004 0.00007 0.00005 0.00017 0.00005 -0.00010 -0.00007 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00026 -0.00009 -0.00109 -0.00018 -0.00025 -0.00068 0.00196 -0.00360 0.00054 0.00077 -0.00038 -0.00081 -0.00066 -0.00036 -0.00006 -0.00016 -0.00052 0.00006 0.00046 0.00004 0.00010 -0.00127 0.00117 0.00065 -0.00161 0.00096 -0.00132 -0.00015 0.00147 -0.00109 0.00264 -0.00154 0.00024 -0.00246 0.00221 -0.00015 -0.00004 0.00007 0.00005 0.00016 0.00005 -0.00010 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 2.59530 2.62380 2.58583 2.62489 1.92750 2.54665 2.63320 2.73522 2.68754 2.69597 2.64589 2.06514 2.06947 2.06858 1.76796 1.76752 2.07655 2.10199 2.10464 2.07916 1.90463 2.29029 2.08826 1.90812 2.28841 2.08666 2.02435 2.13367 2.12517 2.10451 2.05364 2.12504 2.18344 1.99823 2.10152 -0.00010 3.14157 0.00004 -3.14156 0.00010 -3.14156 -0.00006 3.14155 0.00001 3.14158 -0.00001 -3.14159 0.00001 3.14159 -3.14157 0.00000 -3.14158 0.00000 0.00000 3.14159 3.14156 -0.00001 0.00000 -3.14158 0.00000 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001019 0.000240 0.004687 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.303966e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 8 9 3 5 3 6 12 8 9 6 7 8 9 10 11 13 1.3735 1.3885 1.3689 1.3891 1.0201 1.348 1.3924 1.4493 1.4219 1.4262 1.4003 1.0933 1.0955 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 1 1 2 8 1 1 6 2 2 5 5 5 9 4 4 6 4 4 7 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 2 12 12 9 6 7 7 5 8 8 9 10 10 6 11 11 7 13 13 101.2999 101.2809 119.0073 120.4321 120.5606 119.1247 109.1219 131.2966 119.5815 109.29 131.2085 119.5015 116.0623 122.259 121.6787 120.6421 117.5135 121.8445 125.0879 114.631 120.2812 -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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 5 5 3 3 6 6 3 3 9 9 8 8 1 1 7 7 1 1 6 6 2 2 5 5 5 5 10 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 5 5 3 3 6 6 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 12 6 7 1 12 5 8 6 11 7 13 2 8 2 8 9 10 9 10 4 11 4 11 4 13 4 0.0029 180.0009 -0.0013 -180.0007 -0.0032 -180.0012 0.0019 180.0013 -0.0003 180.0005 0.0002 -180.0001 -0.0004 180.0002 -180.0009 -0.0004 -180.0004 -0.0004 0.0003 180.0003 180.0011 0.0003 0.0004 -180.0004 -0.0002 180.0002 -180.0003 -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 0 116.0803 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; 0.000000 2.306518 0.000000 1.336205 1.336017 0.000000 4.092066 3.653945 4.367073 0.000000 1.343311 2.279054 2.084952 2.775140 0.000000 2.275695 1.341998 2.081896 2.355764 1.467025 0.000000 2.487655 3.604062 3.470302 2.497347 1.401376 2.508181 0.000000 3.597326 2.491430 3.469169 1.365269 2.499239 1.401792 2.933945 0.000000 3.627640 4.015546 4.314365 1.378919 2.316897 2.694494 1.398708 2.381641 0.000000 2.884554 4.483209 4.091296 3.470603 2.204176 3.514501 1.080454 4.013290 2.189588 0.000000 4.486899 2.902895 4.104531 2.099860 3.511938 2.211463 4.012635 1.080699 3.345892 5.090872 0.000000 2.044486 2.044464 1.013482 5.368802 3.054330 3.051550 4.408815 4.409284 5.318667 4.923916 4.941088 0.000000 4.581104 5.103611 5.368719 2.064579 3.324081 3.778757 2.147309 3.313771 1.088537 2.521789 4.162518 6.364170 0.000000 3.9307369 1.7366608 1.2044958 -9.95793 -9.95670 -9.94555 -9.93291 -1.06973 -0.87780 -0.86960 -0.79122 -0.72481 -0.66109 -0.60529 -0.56284 -0.52536 -0.49825 -0.46044 -0.44889 -0.43301 -0.41911 -0.36137 -0.35796 -0.31348 -0.28854 -0.27057 -0.26965 -0.23330 -0.21128 -0.10839 -0.04359 -0.03187 0.04238 0.08629 0.10309 0.11740 0.12508 0.13249 0.15075 0.17738 0.19753 0.22440 0.24117 0.25042 0.25101 0.26781 0.27401 0.30991 0.31855 0.32445 0.34610 0.37530 0.37653 0.37830 0.39968 0.40684 0.41883 0.43092 0.45112 0.45567 0.48020 0.50327 0.54568 0.56088 0.57542 0.58028 0.60777 0.62880 0.63383 0.66009 0.67571 0.68794 0.80295 0.81022 0.83495 0.90984 0.94216 0.94727 1.05237 1.05414 1.10145 1.19653 1.20936 1.28519 1.41201 1.42124 1.44749 22.27900 22.50477 22.56214 22.64017 22.69472 31.30557 31.48644 31.49776 31.50506 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 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 -14.13378 -14.06201 -14.05888 -14.01131 -9.96133 -9.95793 -9.95670 -9.94555 -9.93291 -1.06973 -0.87780 -0.86960 -0.79122 -0.72481 -0.66109 -0.60529 -0.56284 -0.52536 -0.49825 -0.46044 -0.44889 -0.43301 -0.41911 -0.36137 -0.35796 -0.31348 -0.28854 -0.27057 -0.26965 -0.23330 -0.21128 -0.10839 -0.04359 -0.03187 0.04238 0.08629 0.10309 0.11740 0.12508 0.13249 0.15075 0.17738 0.19753 0.22440 0.24117 0.25042 0.25101 0.26781 0.27401 0.30991 0.31855 0.32445 0.34610 0.37530 0.37653 0.37830 0.39968 0.40684 0.41883 0.43092 0.45112 0.45567 0.48020 0.50327 0.54568 0.56088 0.57542 0.58028 0.60777 0.62880 0.63383 0.66009 0.67571 0.68794 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12 H 1S 2S 13 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.15995 0.83002 0.90986 0.78403 0.95101 1.00712 0.90634 0.03823 0.15356 0.27678 1.15996 0.83001 0.90996 0.78959 0.94071 1.02222 0.89829 0.02619 0.16003 0.27192 1.15934 0.83092 0.86533 0.67023 1.03573 0.91866 1.10728 0.20934 0.14582 0.39191 1.15980 0.83033 0.89326 0.74173 1.12994 0.96488 0.81291 0.22087 -0.02089 0.29216 1.17431 0.81398 0.77807 0.31024 0.89487 0.91362 0.82146 -0.04393 0.01027 0.22321 1.17427 0.81389 0.77286 0.35858 0.89762 0.91039 0.83618 -0.04008 0.02814 0.23208 1.17434 0.81411 0.75527 0.51528 0.91099 0.95894 0.76542 -0.03258 0.14844 0.22541 1.17439 0.81412 0.76851 0.50637 0.87470 0.96840 0.74947 0.14885 0.13424 0.20138 1.17442 0.81422 0.76938 0.47805 0.96697 0.86357 0.75646 0.15995 0.09432 0.23134 0.51315 0.22170 0.51676 0.21014 0.49069 0.14446 0.51925 0.23374 -2.1836 1.0283 0.0002 2.4136 -47.6363 -51.4254 -52.6171 4.5242 -0.0011 -0.0005 2.9233 -0.8658 -2.0575 4.5242 -0.0011 -0.0005 -56.2214 -0.4220 -0.0004 17.5586 12.1928 0.0023 -3.1536 -1.3353 -0.0001 0.0018 -657.8088 -358.6535 -53.0115 43.7712 -0.0116 -3.5337 -0.0049 0.0015 -0.0006 -220.6179 -144.7027 -79.7905 0.0003 0.0009 -2.5679 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; 0.000000 2.363066 0.000000 1.373513 1.368938 0.000000 4.195399 3.746020 4.481166 0.000000 1.388506 2.315253 2.135854 2.828812 0.000000 2.312340 1.389128 2.132524 2.410595 1.449323 0.000000 2.560405 3.647426 3.545759 2.478178 1.421900 2.481331 0.000000 3.648669 2.564040 3.546330 1.347987 2.484058 1.426238 2.853611 0.000000 3.744113 4.126717 4.446479 1.392390 2.394240 2.752616 1.400346 2.362808 0.000000 2.924185 4.523278 4.150363 3.461736 2.208262 3.489574 1.093254 3.945939 2.182689 0.000000 4.521884 2.921625 4.144949 2.093187 3.491702 2.209725 3.948467 1.095465 3.346139 5.040217 0.000000 2.084850 2.081999 1.020122 5.489496 3.114217 3.111849 4.498002 4.499414 5.457941 4.998972 4.993981 0.000000 4.694399 5.221466 5.502471 2.099547 3.403272 3.845276 2.169283 3.315838 1.094834 2.526583 4.188864 6.504901 0.000000 3.9676339 1.6409138 1.1608255 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1900 LenP2D= 7395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.29D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -411.241777514677 -410.825398371260 0.416379143417 -411.150231197459 -0.324832826199 -411.327929565465 -0.177698368006 -411.340948790937 -0.013019225472 -411.344791993320 -0.003843202383 -411.349182849950 -0.004390856630 -411.349554781908 -0.000371931958 -411.349614145485 -0.000059363577 -411.349614551336 -0.000000405851 -411.349581627934 0.000032923403 -411.349581523873 0.000000104060 -411.349581714555 -0.000000190682 -411.349581719912 -0.000000005357 -411.349581733382 -0.000000013470 -411.349581734488 -0.000000001106 -411.349581734492 -0.000000000004 -411.349581734496 -0.000000000005 -411.349581734 18 4.100607689316e+02 -1.774615437426e+03 5.450770700841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12738891. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.59083835e-01 4.04552823e-01 6.37474272e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.019331064 0.031407735 0.000007878 -0.021328354 -0.031068977 0.000011373 -0.039765047 -0.003434389 -0.000008259 -0.004281856 -0.017978001 -0.000003415 0.017052089 -0.010590037 -0.000016242 0.020119279 0.013775206 0.000001850 0.009472173 -0.017312794 0.000012007 0.025388135 0.023948120 0.000000826 0.013742880 0.010768834 0.000002165 -0.000088547 0.006994988 -0.000000556 -0.000966271 -0.008535394 -0.000002263 -0.005344333 -0.000151376 -0.000001570 0.005330915 0.002176084 -0.000003792 0.039765047 0.014150473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -411.359006492427 -411.359048540437 -0.000042048010 -411.359042994502 0.000005545935 -411.359064515053 -0.000021520551 -411.359064955577 -0.000000440524 -411.359065045886 -0.000000090309 -411.359065066572 -0.000000020686 -411.359065071141 -0.000000004570 -411.359065071199 -0.000000000057 -411.359065071222 -0.000000000024 -411.359065071233 -0.000000000011 -411.359065071 11 4.095686014565e+02 -1.762132584436e+03 5.391755419375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12738153. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 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 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 -14.134886 -14.068571 -14.065513 -14.015367 -9.966694 -9.962554 -9.960076 -9.950746 -9.937396 -1.041123 -0.879077 -0.849359 -0.785532 -0.719600 -0.659676 -0.596931 -0.564506 -0.515979 -0.494040 -0.450272 -0.445389 -0.422570 -0.421586 -0.362407 -0.361406 -0.304419 -0.292871 -0.272686 -0.270094 -0.234109 -0.216536 -0.113523 -0.050474 -0.040453 0.032868 0.081472 0.096611 0.106493 0.118262 0.129740 0.135778 0.159847 0.181974 0.222104 0.233788 0.245461 0.251702 0.261685 0.271357 0.310803 0.314701 0.324615 0.334410 0.362657 0.375229 0.377177 0.388631 0.396803 0.421615 0.427800 0.434178 0.453139 0.474744 0.504538 0.547015 0.557600 0.565048 0.574480 0.596714 0.613114 0.633558 0.650703 0.667205 0.675739 0.791507 0.802626 0.835041 0.910391 0.938225 0.941807 1.040346 1.065668 1.090203 1.190640 1.197507 1.286520 1.408078 1.416367 1.445105 22.273343 22.502837 22.560328 22.625834 22.683588 31.305636 31.471055 31.488082 31.496779 22.045528 22.047625 22.047645 22.046934 15.952772 15.951434 15.955113 15.956498 15.954820 1.952656 1.837031 2.194687 1.927474 1.719275 1.763618 1.758488 1.581495 1.639917 1.777901 1.577084 1.320564 1.553744 1.256272 1.466609 1.241892 1.404627 1.947192 1.524353 1.976544 1.490731 1.913782 1.968425 1.843210 1.784753 1.695680 2.007476 1.460889 2.024977 1.894710 1.327587 1.913344 1.888688 1.798708 1.442457 1.506405 1.882796 1.286450 1.023977 1.155909 1.330384 2.258377 1.430288 1.909220 2.350541 1.540362 2.385069 2.516298 2.503527 1.492501 2.621232 2.206619 1.837324 2.047142 2.277905 2.218124 1.917061 2.086994 1.976466 2.567963 3.085365 2.014567 1.909084 2.016672 2.303545 2.333409 2.970610 2.654587 2.632860 2.900646 2.829359 2.315853 2.880912 2.898501 3.117817 3.285733 2.812875 3.987949 4.169040 3.680028 57.414464 57.405430 57.404157 57.396963 57.385209 80.095556 80.051428 80.065031 80.066021 4.095686014565D+02 PT189.700S 2017-07-10T22:03:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C H H H H -0.016893 -0.008889 -0.334552 -0.024988 0.103897 0.016060 -0.235615 -0.340446 -0.308684 0.265150 0.273109 0.364842 0.247010 0.00000 -9.96255 -9.96008 -9.95075 -9.93740 -1.04112 -0.87908 -0.84936 -0.78553 -0.71960 -0.65968 -0.59693 -0.56451 -0.51598 -0.49404 -0.45027 -0.44539 -0.42257 -0.42159 -0.36241 -0.36141 -0.30442 -0.29287 -0.27269 -0.27009 -0.23411 -0.21654 -0.11352 -0.05047 -0.04045 0.03287 0.08147 0.09661 0.10649 0.11826 0.12974 0.13578 0.15985 0.18197 0.22210 0.23379 0.24546 0.25170 0.26168 0.27136 0.31080 0.31470 0.32462 0.33441 0.36266 0.37523 0.37718 0.38863 0.39680 0.42161 0.42780 0.43418 0.45314 0.47474 0.50454 0.54701 0.55760 0.56505 0.57448 0.59671 0.61311 0.63356 0.65070 0.66720 0.67574 0.79151 0.80263 0.83504 0.91039 0.93823 0.94181 1.04035 1.06567 1.09020 1.19064 1.19751 1.28652 1.40808 1.41637 1.44511 22.27334 22.50284 22.56033 22.62583 22.68359 31.30564 31.47105 31.48808 31.49678 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 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 -14.13489 -14.06857 -14.06551 -14.01537 -9.96669 -9.96255 -9.96008 -9.95075 -9.93740 -1.04112 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0.04472 0.16745 0.28224 1.15943 0.83090 0.86579 0.69327 1.02195 0.90545 1.09426 0.22068 0.14707 0.40165 1.15981 0.83031 0.89491 0.74514 1.11988 0.97210 0.81423 0.20356 -0.01259 0.28921 1.17435 0.81403 0.77530 0.33179 0.88345 0.90945 0.81140 -0.05217 -0.00684 0.22841 1.17432 0.81393 0.76901 0.39234 0.88458 0.90483 0.82432 -0.05196 0.01710 0.23776 1.17437 0.81413 0.75433 0.52332 0.90064 0.95416 0.76607 -0.04815 0.14974 0.23104 1.17440 0.81414 0.76760 0.50872 0.87082 0.96588 0.74941 0.15561 0.13497 0.20251 1.17444 0.81422 0.76877 0.49161 0.96145 0.85723 0.75683 0.15383 0.09423 0.23176 0.50924 0.23792 0.51214 0.22594 0.48624 0.14753 0.51486 0.23595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C H H H H -0.038900 -0.030766 -0.340451 -0.016566 0.130826 0.033769 -0.219653 -0.344073 -0.304369 0.252833 0.261924 0.366229 0.249196 0.00000 -8.08372111e-01 4.25460812e-01 -1.15329131e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0547 1.0814 0.0000 2.3219 -46.7723 -52.1667 -53.0262 4.8988 0.0000 0.0000 3.8828 -1.5116 -2.3711 4.8988 0.0000 0.0000 -57.1079 -0.0501 -0.0042 17.7290 13.0197 -0.0014 -2.6629 -1.3467 -0.0017 -0.0004 -679.1624 -362.7406 -53.7687 48.6115 0.0031 -3.1707 0.0019 0.0051 0.0025 -229.0648 -152.7941 -79.7720 0.0008 0.0027 -2.8835 0 -411.3590651 6.63E-9 4.81E-4 2.8867458,-1.1238659,-1.76288,3.642158,0.0000193,-0.0000073 C01 [X(C5H4N4)] -0.8083721 0.4254608 -0.0000115 @ 0.000119725 -0.000175672 -0.000004809 -0.000016824 0.000472340 -0.000006075 0.000347139 -0.000373508 0.000005677 -0.000122706 -0.000672598 -0.000000797 -0.000179969 -0.001501529 0.000001358 -0.000551683 0.001501746 0.000001929 0.000273968 0.000734898 0.000000111 0.000707620 -0.000675958 0.000001780 -0.000382228 0.001057091 0.000000461 -0.000109368 -0.000280889 -0.000000114 -0.000268363 0.000218059 -0.000000371 0.000119846 0.000033443 0.000001039 0.000062843 -0.000337424 -0.000000188 116.0803 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000136084 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0803 0 1 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26081.inp" -scrdir="/scratch/" chk=000136084-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 000136084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 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 (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| 0.001502 0.000480 0.004972 0.001622 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.013574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 402.0294133293 98 232 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; 0.000000 2.363066 0.000000 1.373513 1.368937 0.000000 4.195398 3.746020 4.481165 0.000000 1.388505 2.315254 2.135854 2.828812 0.000000 2.312340 1.389129 2.132523 2.410595 1.449323 0.000000 2.560404 3.647426 3.545758 2.478178 1.421899 2.481331 0.000000 3.648669 2.564041 3.546330 1.347987 2.484058 1.426238 2.853610 0.000000 3.744113 4.126717 4.446478 1.392390 2.394240 2.752616 1.400346 2.362807 0.000000 2.924184 4.523278 4.150364 3.461736 2.208262 3.489574 1.093255 3.945939 2.182689 0.000000 4.521883 2.921625 4.144949 2.093187 3.491702 2.209725 3.948467 1.095465 3.346139 5.040217 0.000000 2.084850 2.081999 1.020122 5.489495 3.114217 3.111848 4.498001 4.499414 5.457941 4.998972 4.993980 0.000000 4.694398 5.221466 5.502471 2.099548 3.403272 3.845276 2.169283 3.315838 1.094835 2.526583 4.188864 6.504901 0.000000 C5H4N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,9,8,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2/rA:13N2N2NN2C3C3C3C3C3HHHH/rB:;s1s2;;s1;s2s5;s5;s4s6;s4s7;s7;s8;s3;s9;/rC:;;;;;;;;;;;;; 3.9676346 1.6409141 1.1608257 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= 1953 NPrTT= 10354 LenC2= 1900 LenP2D= 7395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.29D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -411.252836421171 -410.811420585578 0.441415835594 -411.150221588478 -0.338801002901 -411.332499329716 -0.182277741237 -411.349384775206 -0.016885445491 -411.352365646484 -0.002980871278 -411.358474484135 -0.006108837650 -411.359035133125 -0.000560648990 -411.359112557193 -0.000077424068 -411.359113405450 -0.000000848257 -411.359114176932 -0.000000771483 -411.359069640319 0.000044536613 -411.359069709587 -0.000000069268 -411.359069686221 0.000000023366 -411.359069739581 -0.000000053360 -411.359069741254 -0.000000001672 -411.359069741275 -0.000000000022 -411.359069741298 -0.000000000023 -411.359069741301 -0.000000000003 -411.359069741 19 4.095685874257e+02 -1.762132638183e+03 5.391755676866e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12738313. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12729693. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 2.83D+02 1.34D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 1.89D+02 3.75D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 1.89D+00 2.03D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 2.32D-03 8.30D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 5.01D-07 1.17D-04. 9 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 4.88D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 7.63D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 203 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.511 -1.427 84.380 -0.001 0.001 32.373 242.895 3.896 219.436 -0.002 0.002 47.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.400S 2017-07-10T22:05:26.000+02:00 -14.13489 -14.06857 -14.06551 -14.01537 -9.96669 -9.96255 -9.96008 -9.95075 -9.93740 -1.04112 -0.87908 -0.84936 -0.78553 -0.71960 -0.65968 -0.59693 -0.56451 -0.51598 -0.49404 -0.45027 -0.44539 -0.42257 -0.42159 -0.36241 -0.36141 -0.30442 -0.29287 -0.27269 -0.27009 -0.23411 -0.21654 -0.11352 -0.05047 -0.04045 0.03287 0.08147 0.09661 0.10649 0.11826 0.12974 0.13578 0.15985 0.18197 0.22211 0.23379 0.24546 0.25170 0.26168 0.27136 0.31080 0.31470 0.32462 0.33441 0.36266 0.37523 0.37717 0.38863 0.39681 0.42162 0.42780 0.43418 0.45314 0.47474 0.50454 0.54701 0.55760 0.56505 0.57448 0.59671 0.61311 0.63356 0.65071 0.66721 0.67573 0.79151 0.80263 0.83504 0.91039 0.93823 0.94180 1.04035 1.06567 1.09020 1.19064 1.19751 1.28652 1.40808 1.41637 1.44511 22.27334 22.50284 22.56033 22.62583 22.68359 31.30564 31.47105 31.48808 31.49678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C H H H H -0.038913 -0.030760 -0.340445 -0.016574 0.130809 0.033776 -0.219665 -0.344049 -0.304364 0.252842 0.261920 0.366228 0.249196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N C C C C C -0.038913 -0.030760 0.025783 -0.016574 0.130809 0.033776 0.033177 -0.082129 -0.055169 0.00000 7.97484728e-01 4.45528581e-01 1.17276741e-05 1.06511330e+02 -1.42715581e+00 8.43795834e+01 -9.27324832e-04 7.08475869e-04 3.23728644e+01 -0.0005 -0.0004 0.0006 6.1082 8.9283 10.8158 214.2154 247.3956 401.6829 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 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 214.2150 247.3899 401.6823 418.3916 541.2286 601.1275 621.2827 629.8721 745.7856 778.9372 788.0905 829.7706 867.9904 918.5147 925.9904 962.0015 998.1386 1096.7032 1103.3170 1169.8479 1215.9794 1255.9054 1318.6205 1359.5573 1420.5494 1425.3767 1443.4377 1529.5197 1594.4262 3144.8323 3150.7016 3180.2176 3601.5366 4.9317 6.2402 6.0506 2.7326 9.1768 4.6402 7.5758 12.1933 1.1185 5.5810 4.7570 1.4012 6.5786 1.4692 10.7355 1.3983 2.4247 6.5074 6.3897 1.8890 3.4754 2.9948 1.5134 3.9609 2.6478 1.3885 3.0891 6.8568 8.2888 1.0912 1.0905 1.0982 1.0836 0.1333 0.2250 0.5752 0.2818 1.5838 0.9879 1.7229 2.8502 0.3665 1.9951 1.7407 0.5684 2.9202 0.7303 5.4235 0.7624 1.4233 4.6114 4.5828 1.5231 3.0276 2.7831 1.5504 4.3135 3.1481 1.6621 3.7920 9.4510 12.4151 6.3585 6.3783 6.5442 8.2809 0.7441 1.0752 3.5115 12.7418 0.2798 9.0886 4.0808 0.2000 99.4245 6.6186 1.7257 66.9263 16.4979 3.1260 4.9492 0.0305 1.7643 29.6011 24.7263 1.2337 4.9255 1.0272 1.6256 16.3628 0.5180 26.6532 2.0356 3.2615 16.7720 12.4956 5.7652 12.5398 139.6124 7 7 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.52 0.00 0.00 0.56 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 -0.21 0.00 0.00 -0.30 0.00 0.00 0.51 0.00 0.00 0.07 0.00 0.00 -0.47 -0.25 -0.01 0.00 0.25 -0.01 0.00 0.00 0.19 0.00 0.01 0.19 0.00 -0.10 -0.28 0.00 0.09 -0.28 0.00 0.09 -0.03 0.00 -0.10 -0.05 0.00 0.01 0.17 0.00 0.43 -0.02 0.00 -0.41 -0.04 0.00 0.00 0.41 0.00 0.03 0.22 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 -0.65 0.00 0.00 -0.62 0.00 0.00 -0.15 0.00 0.00 0.14 0.25 0.06 0.00 0.23 0.03 0.00 0.25 0.05 0.00 -0.44 -0.04 0.00 0.16 -0.02 0.00 0.09 0.01 0.00 -0.07 -0.29 0.00 -0.22 0.21 0.00 -0.28 -0.04 0.00 -0.13 -0.29 0.00 -0.20 0.20 0.00 0.26 0.02 0.00 -0.16 0.22 0.00 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.17 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 -0.23 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 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