Gaussian 09 GINC-KIMIK2035 CBGUSER 000138277 EM64L-G09RevD.01 12-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 88.0669 0 1 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2949.inp" -scrdir="/scratch/" chk=000138277.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 000138277 1 2 3 4 5 6 7 8 9 10 11 14 14 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 4 4 5 5 6 3 5 8 7 4 7 6 9 6 10 11 1.3706 1.3705 1.011 1.1714 1.3775 1.4194 1.4167 1.0818 1.3775 1.0808 1.0809 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 3 3 5 1 1 4 3 3 6 1 1 6 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 5 8 8 4 7 7 6 9 9 6 10 10 5 11 11 109.5749 125.4208 125.0043 107.8344 124.2426 127.923 107.3762 126.0585 126.5654 107.8375 120.65 131.5125 107.3769 126.9958 125.6272 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 A16 A17 2 2 7 7 3 3 8 8 -1 -2 179.9971 estimate D2E/DX2|estimate D2E/DX2 179.9969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 5 5 8 8 3 3 8 8 1 1 7 7 3 3 9 9 1 1 10 10 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 4 7 4 7 6 10 6 10 6 9 6 9 5 11 5 11 4 11 4 11 0.0105 -179.9662 179.9973 0.0205 -0.0069 179.9899 -179.9937 0.0031 -0.0099 -179.9907 179.9658 -0.0151 0.0058 -179.9916 179.9865 -0.0109 0.0006 179.998 -179.9957 0.0017 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 58 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1248 LenP2D= 4990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.20D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01835 0.02036 0.02082 0.02105 0.02157 0.02223 0.02257 0.02285 0.07805 0.11573 0.15996 0.16009 0.16070 0.18656 0.22528 0.26894 0.35771 0.35864 0.36014 0.40446 0.42670 0.43168 0.45826 0.47218 0.50317 0.53778 1.15071 RFO step: Lambda=-1.38857262D-06. 1 2 0.00067626 0.00000053 0.00000037 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.65682 2.62055 1.92570 2.26668 2.66814 2.68129 2.70176 2.05631 2.65648 2.05575 2.05640 1.91083 2.17222 2.20013 1.87301 2.13489 2.27529 1.87595 2.18083 2.22641 1.88595 2.12116 2.27607 1.87904 2.20904 2.19511 3.14680 3.14200 -0.00021 3.14151 3.14150 0.00004 0.00012 -3.14150 3.14159 -0.00002 0.00022 -3.14149 -3.14152 -0.00004 -0.00015 3.14150 3.14157 0.00003 0.00002 3.14156 -3.14155 -0.00001 0.00021 -0.00012 -0.00008 -0.00082 -0.00017 0.00031 0.00034 -0.00002 0.00011 0.00004 -0.00006 0.00013 -0.00008 -0.00005 -0.00005 -0.00013 0.00018 0.00001 0.00002 -0.00003 -0.00007 0.00008 -0.00002 -0.00002 0.00006 -0.00004 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00018 0.00001 -0.00001 0.00005 -0.00007 -0.00018 0.00000 0.00006 -0.00004 -0.00001 -0.00011 -0.00012 0.00024 -0.00002 -0.00042 0.00044 0.00004 -0.00016 0.00012 0.00013 0.00003 -0.00016 -0.00004 0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00051 -0.00032 -0.00017 -0.00071 -0.00034 0.00075 0.00081 -0.00005 0.00028 0.00009 -0.00016 0.00052 -0.00043 -0.00008 -0.00029 -0.00066 0.00095 0.00008 0.00007 -0.00015 -0.00028 0.00052 -0.00024 -0.00003 0.00032 -0.00029 0.00062 -0.00146 0.00056 0.00020 0.00028 -0.00009 -0.00031 -0.00026 -0.00002 0.00003 -0.00059 -0.00027 -0.00019 0.00013 0.00041 0.00027 0.00008 -0.00005 -0.00006 0.00007 -0.00012 0.00002 0.00070 -0.00050 -0.00016 -0.00072 -0.00029 0.00068 0.00063 -0.00005 0.00034 0.00006 -0.00017 0.00040 -0.00055 0.00015 -0.00031 -0.00109 0.00139 0.00012 -0.00009 -0.00004 -0.00015 0.00055 -0.00040 -0.00007 0.00033 -0.00026 0.00056 -0.00142 0.00054 0.00019 0.00026 -0.00009 -0.00030 -0.00025 -0.00001 0.00003 -0.00057 -0.00026 -0.00018 0.00013 0.00039 0.00026 0.00008 -0.00005 -0.00006 0.00006 -0.00011 0.00002 2.65752 2.62005 1.92554 2.26595 2.66785 2.68197 2.70238 2.05626 2.65682 2.05581 2.05623 1.91124 2.17167 2.20028 1.87270 2.13380 2.27668 1.87607 2.18074 2.22637 1.88580 2.12172 2.27567 1.87897 2.20937 2.19485 3.14736 3.14058 0.00033 -3.14148 -3.14142 -0.00005 -0.00018 3.14143 3.14158 0.00000 -0.00035 3.14143 3.14149 0.00009 0.00024 -3.14142 -3.14154 -0.00002 -0.00004 -3.14157 3.14153 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000823 0.000152 0.002402 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030161e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 4 4 5 5 6 3 5 8 7 4 7 6 9 6 10 11 1.4059 1.3867 1.019 1.1995 1.4119 1.4189 1.4297 1.0882 1.4058 1.0879 1.0882 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 3 3 5 1 1 4 3 3 6 1 1 6 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 5 8 8 4 7 7 6 9 9 6 10 10 5 11 11 109.4827 124.4592 126.0581 107.3157 122.32 130.3643 107.4838 124.9522 127.5639 108.057 121.5337 130.4093 107.6608 126.5687 125.7705 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A16 2 7 3 8 -1 180.2983 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 8 8 3 3 8 8 1 1 7 7 3 3 9 9 1 1 10 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 4 7 4 7 6 10 6 10 6 9 6 9 5 11 5 11 4 11 4 -0.012 -180.0046 -180.0053 0.0021 0.0068 180.0055 179.9999 -0.0014 0.0124 180.0057 180.0042 -0.0025 -0.0084 -180.0052 -180.0015 0.0017 0.0011 -180.0021 180.0026 -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 88.0669 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 3.547734 0.000000 1.370560 2.590765 0.000000 2.220929 3.605094 1.377542 0.000000 1.370467 4.753204 2.239471 2.251706 0.000000 2.220883 4.800289 2.251709 1.416670 1.377524 0.000000 2.466261 1.171366 1.419400 2.513117 3.603183 3.640623 0.000000 1.010958 3.659773 2.122868 3.196210 2.118903 3.194534 2.777261 0.000000 3.267024 3.791377 2.195919 1.081753 3.298636 2.236755 2.897031 4.209295 0.000000 2.134599 5.671018 3.255916 3.317592 1.080799 2.244824 4.555239 2.503441 4.342399 0.000000 3.264408 5.795259 3.299475 2.240138 2.191026 1.080901 4.653990 4.203541 2.711559 2.724375 0.000000 9.0246535 1.9762571 1.6212327 -9.91326 -9.90844 -0.94108 -0.84841 -0.74000 -0.71006 -0.57692 -0.56518 -0.54722 -0.43829 -0.41947 -0.40461 -0.38120 -0.36714 -0.32185 -0.30861 -0.30263 -0.24423 -0.21571 -0.05640 -0.02178 0.00954 0.04163 0.08637 0.10667 0.11040 0.12259 0.13634 0.17292 0.19253 0.23218 0.25727 0.25730 0.28114 0.29452 0.30427 0.33165 0.33930 0.35688 0.37365 0.39186 0.39229 0.40454 0.42588 0.42621 0.46537 0.49851 0.54088 0.59565 0.61160 0.61595 0.63317 0.68312 0.74521 0.79995 0.83230 0.86109 0.90232 0.94315 1.04895 1.07513 1.12589 1.18679 1.32985 1.35341 1.40953 22.29150 22.43760 22.57048 22.65833 22.72832 31.44635 31.50270 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 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 -14.07144 -14.01470 -9.96918 -9.95063 -9.94743 -9.91326 -9.90844 -0.94108 -0.84841 -0.74000 -0.71006 -0.57692 -0.56518 -0.54722 -0.43829 -0.41947 -0.40461 -0.38120 -0.36714 -0.32185 -0.30861 -0.30263 -0.24423 -0.21571 -0.05640 -0.02178 0.00954 0.04163 0.08637 0.10667 0.11040 0.12259 0.13634 0.17292 0.19253 0.23218 0.25727 0.25730 0.28114 0.29452 0.30427 0.33165 0.33930 0.35688 0.37365 0.39186 0.39229 0.40454 0.42588 0.42621 0.46537 0.49851 0.54088 0.59565 0.61160 0.61595 0.63317 0.68312 0.74521 0.79995 0.83230 0.86109 0.90232 0.94315 1.04895 1.07513 1.12589 1.18679 1.32985 1.35341 1.40953 22.29150 22.43760 22.57048 22.65833 22.72832 31.44635 31.50270 0.59299 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.10971 0.01129 0.06698 0.00160 0.02864 0.00747 -0.00380 -0.01010 -0.01448 -0.00001 0.01270 -0.01138 0.00000 -0.00808 0.00063 0.00000 0.00000 -0.00001 -0.03421 0.00001 0.04641 0.00004 -0.01554 0.04446 0.00932 0.00350 -0.01101 0.02769 0.01510 -0.00922 -0.00195 -0.00743 0.00002 -0.03020 -0.00001 0.01806 -0.00178 -0.01429 -0.01841 -0.00062 -0.04713 -0.00068 -0.01840 0.00488 0.01024 0.00002 0.03849 0.00403 -0.00001 0.00356 -0.01730 0.00313 -0.04480 -0.01252 0.00254 0.00783 -0.00443 0.01064 0.03160 -0.01159 0.04507 -0.06778 -0.01723 0.10943 -0.00934 0.00062 0.00597 0.00543 -0.00100 -1.70973 -0.42386 0.44312 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.14072 0.01460 0.08689 0.00209 0.03745 0.00954 -0.00492 -0.01344 -0.01929 -0.00002 0.01680 -0.01497 0.00000 -0.01089 0.00068 -0.00001 0.00000 -0.00001 -0.04498 0.00002 0.06135 0.00005 -0.02053 0.05744 0.01153 0.00486 -0.01510 0.03595 0.02030 -0.01369 -0.00290 -0.00805 0.00002 -0.03906 -0.00001 0.02416 -0.00119 -0.01932 -0.02603 -0.00088 -0.06539 -0.00101 -0.02703 0.00737 0.01524 0.00003 0.05307 0.00514 -0.00001 0.00459 -0.02436 0.00553 -0.06618 -0.01823 0.00340 0.01242 -0.00570 0.01814 0.05002 -0.01924 0.07733 -0.11590 -0.02952 0.18698 0.00611 -0.00028 -0.00411 -0.00390 0.00052 1.87510 0.46592 0.01500 0.00008 0.00027 -0.00025 0.00047 -0.00020 0.00012 0.39898 -0.04265 -0.25913 -0.00701 -0.11656 -0.02805 0.01410 0.04459 0.06350 0.00005 -0.05353 0.04626 -0.00001 0.03882 0.00117 0.00002 -0.00001 0.00004 0.12710 -0.00004 -0.17931 -0.00012 0.05989 -0.12722 -0.01695 -0.02506 0.06051 -0.08742 -0.06831 0.07824 0.01655 -0.02969 -0.00009 0.08559 0.00003 -0.07439 -0.02764 0.06813 0.11398 0.00387 0.28527 0.00614 0.16574 -0.04147 -0.10044 -0.00010 -0.20692 -0.00508 0.00012 -0.01737 0.11173 -0.05687 0.41853 0.10450 -0.04119 -0.09854 -0.00427 -0.19012 -0.38330 0.17520 -0.77865 1.21269 0.31146 -1.98273 -0.00257 -0.01090 0.01202 0.01888 0.01251 -0.51792 -0.13807 -0.01628 -0.00054 -0.00065 0.00014 -0.00201 0.00007 -0.00133 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-2.01426 -0.00071 -0.60362 -2.02103 -0.43504 1.33609 0.04952 -0.04080 0.07029 1.90147 0.37963 0.43017 0.00084 2.12693 -0.80276 -0.00295 1.56466 0.03594 1.53653 -0.20739 1.23076 0.64404 0.00443 0.46360 0.36290 -0.47620 2.71892 3.04446 0.56435 -1.25940 -1.58946 -0.11463 -0.02986 0.04036 -0.02394 0.01795 -0.07145 0.00678 0.00011 0.00004 0.00008 -0.00018 -0.00031 -0.00038 -0.00015 0.01118 -0.00351 0.05329 -0.03825 0.01192 -0.10396 0.11465 0.01903 0.10235 0.00010 -0.24626 -0.02070 0.00000 -0.04361 -0.02831 0.00000 -0.00001 0.00000 -0.03229 0.00001 0.04278 -0.00002 0.03343 0.00460 -0.03916 -0.01655 -0.13954 0.04591 0.02856 -0.01851 -0.00390 0.03516 0.00005 0.01839 -0.00002 -0.16104 0.10718 -0.17708 -0.07295 -0.00254 0.00768 0.00088 0.02501 -0.03335 0.01322 0.00000 0.02351 -0.01752 -0.00006 0.00261 0.04325 0.10877 0.04818 0.06160 0.06683 -0.12297 -0.08148 0.01637 -0.10028 -1.04488 0.50549 -0.36910 -0.74541 -0.68300 0.02181 0.01683 0.00839 0.00418 0.01014 -0.00633 -0.00523 -0.00091 -0.00057 -0.00085 0.00137 0.00014 0.00085 -0.00018 0.00743 0.02693 -0.00113 -0.00619 -0.02177 -0.00151 0.02419 -0.03342 0.06537 0.00004 -0.17359 -0.00925 -0.00001 -0.03395 -0.04612 0.00001 -0.00001 -0.00003 -0.08742 0.00008 0.16400 -0.00025 0.11650 -0.24494 -0.28258 -0.52178 -0.83264 0.30758 0.40743 -0.49073 -0.10374 -0.23808 0.00040 0.34604 -0.00086 -1.47724 2.56731 -2.33871 -0.61825 -0.02077 -0.19338 0.00419 0.12965 0.82386 0.02681 0.00025 -0.56630 -2.21491 -0.00765 -1.67610 1.68913 -0.08336 -0.86265 0.48844 -0.06496 0.78623 0.67093 -0.43501 -0.51311 3.16498 -1.38948 1.22959 2.27830 2.56734 -0.03359 -0.01660 -0.00632 -0.04825 -0.05277 0.04275 0.05966 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15913 0.83112 0.83747 0.70191 0.99658 1.00825 1.13347 0.10624 0.15626 0.44066 1.16038 0.82965 0.94773 0.75670 1.08171 0.79222 0.85511 0.16056 0.20083 0.23187 1.17417 0.81433 0.75344 0.24898 0.87722 0.86437 0.91863 -0.06310 -0.12227 0.21665 1.17433 0.81419 0.75463 0.51179 0.89630 0.94796 0.80037 0.03054 0.18428 0.24288 1.17434 0.81429 0.76219 0.43159 0.83014 0.95047 0.83507 0.07447 0.11044 0.24308 1.17432 0.81428 0.75411 0.46626 0.93207 0.90533 0.81350 0.10393 0.03128 0.25862 1.17453 0.81377 0.78547 0.24644 0.95982 0.80301 0.80480 0.15611 0.26296 0.20528 0.49422 0.17653 0.51410 0.21370 0.51477 0.22435 0.51485 0.22797 -4.1332 -1.7599 -0.0003 4.4923 -49.3638 -31.2120 -43.0445 0.9512 0.0034 -0.0004 -8.1570 9.9948 -1.8377 0.9512 0.0034 -0.0004 -50.7655 -8.1060 -0.0002 -2.7063 -1.2391 -0.0022 6.3655 -0.8712 -0.0008 -0.0003 -816.7681 -146.1431 -45.6632 3.0015 0.0290 3.7616 -0.0026 -0.0059 -0.0010 -134.6190 -134.6267 -42.9408 0.0002 0.0036 0.2564 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 3.575401 0.000000 1.405930 2.618345 0.000000 2.269759 3.691116 1.411918 0.000000 1.386737 4.804536 2.280391 2.289036 0.000000 2.260013 4.877102 2.291402 1.429710 1.405751 0.000000 2.474456 1.199475 1.418879 2.569365 3.630887 3.687355 0.000000 1.019036 3.653891 2.153222 3.249810 2.150588 3.245678 2.764507 0.000000 3.318460 3.887317 2.222152 1.088154 3.346234 2.263859 2.960298 4.262806 0.000000 2.164355 5.729739 3.309542 3.357743 1.087856 2.267647 4.592931 2.557587 4.391900 0.000000 3.309870 5.884619 3.345530 2.254355 2.224568 1.088201 4.711475 4.262753 2.741458 2.747586 0.000000 8.6879349 1.9266734 1.5769601 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= 77 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1247 LenP2D= 4961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -301.896159756362 -301.886467893032 0.009691863330 -301.973302718868 -0.086834825836 -301.973048500092 0.000254218776 -302.000026305594 -0.026977805502 -302.002203604976 -0.002177299383 -302.002325874432 -0.000122269456 -302.002329144682 -0.000003270249 -302.002330076059 -0.000000931378 -302.002325062027 0.000005014032 -302.002325069197 -0.000000007170 -302.002325096690 -0.000000027492 -302.002325104009 -0.000000007319 -302.002325106206 -0.000000002196 -302.002325106438 -0.000000000233 -302.002325106455 -0.000000000017 -302.002325106457 -0.000000000003 -302.002325106 17 3.009274840287e+02 -1.203031180883e+03 3.499164692304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62613266e+00 -6.92382065e-01 -1.02460363e-04 1 2 3 4 5 6 7 8 9 10 11 7 7 6 6 6 6 6 1 1 1 1 -0.000188773 -0.025584569 -0.000016081 0.056947048 -0.000397353 -0.000013316 0.033922373 0.004024513 0.000003000 -0.010027830 0.027753691 -0.000022504 -0.011214114 -0.019246286 0.000003497 -0.013004778 0.018233262 0.000004191 -0.054122164 -0.003649300 0.000031185 0.003610227 -0.005950637 -0.000000050 0.002437896 0.003518661 0.000004772 -0.004764172 -0.002073908 0.000003513 -0.003595712 0.003371925 0.000001793 0.056947048 0.017402390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -302.007355491467 -302.007375363564 -0.000019872097 -302.007373645567 0.000001717997 -302.007375826741 -0.000002181174 -302.007375948870 -0.000000122129 -302.007375980995 -0.000000032125 -302.007375983132 -0.000000002137 -302.007375983159 -0.000000000027 -302.007375983164 -0.000000000005 -302.007375983168 -0.000000000004 -302.007375983 10 3.004827152051e+02 -1.195220712072e+03 3.462969656483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -14.074921 -14.019034 -9.974654 -9.954834 -9.954540 -9.921723 -9.915835 -0.926287 -0.837112 -0.733719 -0.704597 -0.578847 -0.560014 -0.541405 -0.438663 -0.417266 -0.395892 -0.381227 -0.367727 -0.316340 -0.306194 -0.302209 -0.244233 -0.213389 -0.065406 -0.032528 0.001298 0.039958 0.076687 0.101862 0.103976 0.117145 0.133088 0.167809 0.182345 0.227706 0.250176 0.259104 0.274683 0.295607 0.297519 0.330887 0.342388 0.354777 0.369593 0.383468 0.389264 0.389508 0.415155 0.428418 0.455846 0.477722 0.534915 0.582604 0.594326 0.610802 0.614186 0.674928 0.730716 0.796829 0.830817 0.853795 0.872382 0.935376 1.040518 1.066195 1.118265 1.177994 1.318762 1.343163 1.403589 22.283032 22.431541 22.553601 22.646604 22.702103 31.438890 31.491533 22.045448 22.048186 15.957196 15.948800 15.957312 15.956018 15.956410 1.844757 2.230749 1.685679 1.728821 1.676422 1.405368 1.460879 1.562310 1.356214 1.171014 1.340475 1.338501 1.359222 1.955010 1.536228 1.362957 1.357383 1.724465 1.852511 1.518234 1.225361 1.917672 1.496463 1.234398 1.108256 1.264949 1.559955 1.416964 1.218677 1.797718 1.260899 1.345109 1.313555 1.602033 1.381117 1.626162 1.418196 1.613942 1.913229 1.517257 2.259716 1.847666 1.512944 2.212458 1.876717 2.014067 2.259880 2.853931 1.968910 2.493201 2.089744 2.702335 2.915903 2.547345 3.157361 3.958552 2.967329 3.234922 2.603933 2.681159 2.704965 3.438272 3.341334 3.735366 57.411446 57.406345 57.403140 57.396388 57.383503 80.073263 80.058874 3.004827152051D+02 PT191.300S 2017-07-12T16:30:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N 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-0.27777 -0.59438 -0.83386 0.32549 -0.38948 -0.48454 -0.00086 -0.34429 -0.00083 -0.38427 0.00062 -2.12759 2.22014 1.80365 -0.23372 0.00306 0.39402 0.25174 0.00022 0.75054 0.32956 -0.00025 -0.82138 2.71169 -0.00081 -0.54863 -1.60457 -0.01907 -0.76860 0.62768 -0.10999 -0.59054 0.83243 -0.41351 -0.33625 3.10768 -1.51622 1.57926 2.06937 2.49870 -0.03352 -0.01653 -0.00453 -0.04477 -0.06284 0.04623 0.06062 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15918 0.83113 0.83550 0.72517 0.98500 0.99700 1.12677 0.12153 0.17102 0.44598 1.16045 0.82962 0.95247 0.77379 1.06034 0.78413 0.85492 0.16633 0.20954 0.24327 1.17424 0.81437 0.75265 0.27924 0.86767 0.84364 0.91245 -0.07407 -0.12843 0.22611 1.17438 0.81422 0.75558 0.52651 0.88577 0.93807 0.79088 0.03170 0.18011 0.24722 1.17439 0.81433 0.76262 0.44437 0.82285 0.93952 0.82526 0.06922 0.10808 0.24683 1.17436 0.81431 0.75455 0.48095 0.92495 0.89330 0.80766 0.10435 0.02990 0.26459 1.17456 0.81381 0.78670 0.27051 0.95153 0.79502 0.79684 0.14033 0.26934 0.21123 0.48994 0.17952 0.51098 0.22114 0.51118 0.22864 0.51138 0.23550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C H H H H -0.398269 -0.034856 0.332128 -0.344437 -0.207476 -0.248923 -0.209876 0.330535 0.267873 0.260178 0.253121 0.00000 -1.67667077e+00 -6.42872594e-01 -8.23692772e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2617 -1.6340 -0.0002 4.5642 -49.4017 -31.1784 -43.4509 1.1121 0.0001 0.0001 -8.0580 10.1653 -2.1072 1.1121 0.0001 0.0001 -53.8032 -7.4700 0.0013 -3.1262 -0.3605 -0.0030 6.1487 -0.7348 -0.0013 0.0000 -837.0674 -150.8235 -46.5465 9.1502 -0.0276 6.7369 0.0007 -0.0300 0.0004 -138.3821 -138.6970 -44.3916 0.0005 -0.0073 1.4441 0 -302.007376 2.937E-9 2.88E-4 -5.9909603,7.5576439,-1.5666836,0.8268251,0.0001002,0.0000481 C01 [X(C5H4N2)] -1.6766708 -0.6428726 -0.0000824 @ -0.000228948 -0.000068135 0.000020169 -0.000821014 0.000062274 0.000014852 -0.000185493 0.000484196 -0.000015337 0.000407303 -0.000091020 0.000021995 0.000121934 -0.000280872 -0.000005253 -0.000342374 0.000100501 -0.000009702 0.001129154 -0.000211955 -0.000028862 -0.000009943 0.000076304 0.000002263 -0.000032094 -0.000010877 0.000002221 -0.000058768 0.000010172 -0.000001170 0.000020243 -0.000070585 -0.000001176 88.0669 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138277 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12863.inp" -scrdir="/scratch/" chk=000138277-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 000138277 1 2 3 4 5 6 7 8 9 10 11 14 14 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.001132 0.000289 0.003216 0.000956 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.166410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 246.4336561581 78 184 78 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 3.575402 0.000000 1.405931 2.618345 0.000000 2.269759 3.691116 1.411918 0.000000 1.386737 4.804536 2.280391 2.289035 0.000000 2.260013 4.877102 2.291402 1.429710 1.405750 0.000000 2.474456 1.199476 1.418878 2.569365 3.630886 3.687355 0.000000 1.019036 3.653891 2.153222 3.249811 2.150588 3.245678 2.764508 0.000000 3.318461 3.887317 2.222152 1.088154 3.346234 2.263860 2.960297 4.262807 0.000000 2.164355 5.729739 3.309542 3.357742 1.087856 2.267646 4.592930 2.557587 4.391900 0.000000 3.309870 5.884619 3.345530 2.254354 2.224568 1.088202 4.711475 4.262753 2.741458 2.747586 0.000000 C5H4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:6,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:11NN1C3C3C3C3C2HHHH/rB:;s1;s3;s1;s4s5;s2s3;s1;s4;s5;s6;/rC:;;;;;;;;;;; 8.6879351 1.9266735 1.5769601 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= 1275 NPrTT= 6714 LenC2= 1247 LenP2D= 4961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -301.910923072037 -301.888960780090 0.021962291947 -301.978165457183 -0.089204677092 -301.976559554902 0.001605902281 -301.999786313227 -0.023226758325 -302.007146805728 -0.007360492502 -302.007380946487 -0.000234140758 -302.007387160814 -0.000006214327 -302.007389607054 -0.000002446241 -302.007376550751 0.000013056304 -302.007376531120 0.000000019630 -302.007376581636 -0.000000050516 -302.007376586984 -0.000000005348 -302.007376595126 -0.000000008143 -302.007376595415 -0.000000000289 -302.007376595447 -0.000000000032 -302.007376595450 -0.000000000003 -302.007376595 17 3.004827135138e+02 -1.195220709350e+03 3.462969630828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5659506. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.60D-15 2.78D-09 XBig12= 2.93D+02 1.46D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.60D-15 2.78D-09 XBig12= 1.63D+02 4.34D+00. 33 vectors produced by pass 2 Test12= 3.60D-15 2.78D-09 XBig12= 6.95D-01 1.61D-01. 33 vectors produced by pass 3 Test12= 3.60D-15 2.78D-09 XBig12= 5.45D-04 7.81D-03. 25 vectors produced by pass 4 Test12= 3.60D-15 2.78D-09 XBig12= 1.30D-07 8.92D-05. 6 vectors produced by pass 5 Test12= 3.60D-15 2.78D-09 XBig12= 9.33D-12 4.64D-07. 1 vectors produced by pass 6 Test12= 3.60D-15 2.78D-09 XBig12= 4.56D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.503 0.324 57.467 0.004 0.000 26.496 235.151 2.719 111.822 0.005 0.001 36.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT140.400S 2017-07-12T16:31:15.000+02:00 -14.07492 -14.01903 -9.97465 -9.95483 -9.95454 -9.92172 -9.91584 -0.92629 -0.83711 -0.73372 -0.70460 -0.57885 -0.56001 -0.54141 -0.43866 -0.41727 -0.39589 -0.38123 -0.36773 -0.31634 -0.30619 -0.30221 -0.24423 -0.21339 -0.06541 -0.03253 0.00130 0.03996 0.07669 0.10186 0.10398 0.11715 0.13309 0.16781 0.18234 0.22771 0.25018 0.25910 0.27468 0.29561 0.29752 0.33089 0.34239 0.35478 0.36959 0.38347 0.38926 0.38951 0.41516 0.42842 0.45585 0.47772 0.53492 0.58260 0.59433 0.61080 0.61419 0.67493 0.73072 0.79683 0.83082 0.85380 0.87238 0.93538 1.04052 1.06619 1.11826 1.17799 1.31876 1.34316 1.40359 22.28303 22.43154 22.55360 22.64660 22.70210 31.43889 31.49153 1-A. 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