Gaussian 09 GINC-KIMIK2029 CBGUSER 000082140 EM64L-G09RevD.01 13-Jun-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 78.0522 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21457.inp" -scrdir="/scratch/" chk=000082140.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 000082140 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (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 2 3 3 3 5 5 6 4 5 7 4 6 4 10 11 6 8 9 1.3673 1.3665 1.0112 1.3144 1.3724 1.3513 1.0149 1.0154 1.3751 1.0803 1.0802 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 4 4 5 4 4 4 10 1 1 2 1 1 6 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 5 7 7 6 10 11 11 2 3 3 6 8 8 5 9 9 107.4398 126.2366 126.3236 104.7538 121.5087 122.6876 115.8037 111.8052 118.3475 129.8472 104.8323 122.1802 132.9875 111.1689 121.2923 127.5388 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 5 5 7 7 4 4 7 7 6 6 4 4 10 10 11 11 1 1 8 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 6 6 6 6 2 3 2 3 6 8 6 8 1 3 5 9 1 2 1 2 2 9 2 9 -0.0127 -179.9898 179.9873 0.0101 -0.011 179.9994 179.989 -0.0005 0.0305 -179.9957 -0.0378 179.986 179.9691 -0.0033 0.0036 -179.9687 0.0304 -179.9953 -179.9817 -0.0073 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 57 100 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= 1081 NPrTT= 5601 LenC2= 1073 LenP2D= 4353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.65D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02130 0.02220 0.02242 0.02329 0.02336 0.02336 0.02341 0.02443 0.11288 0.16000 0.16006 0.16046 0.16309 0.22136 0.22537 0.30411 0.35968 0.36015 0.43146 0.45065 0.45155 0.45818 0.47351 0.49387 0.53198 0.57120 0.60799 RFO step: Lambda=-6.35032424D-06 EMin= 2.12979041D-02 1 2 3 0.00196153 0.00000429 0.00000000 0.00000359 0.00000059 0.00000059 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.63964 2.67824 1.92424 2.54942 2.66723 2.61951 1.91775 1.91569 2.62785 2.05268 2.05495 1.86956 2.22286 2.19077 1.83437 2.04598 2.14510 2.09210 1.94627 2.15557 2.18135 1.83525 2.13470 2.31324 1.93933 2.10583 2.23802 -0.00014 3.14139 -3.14149 0.00004 0.00036 -3.14147 -3.14146 -0.00011 -0.00015 3.14151 0.00039 -3.14148 3.14156 -0.00010 0.00041 -3.14125 -0.00047 3.14143 3.14140 0.00011 -0.00171 0.00008 -0.00016 0.00028 -0.00012 -0.00012 0.00010 -0.00021 -0.00042 -0.00009 -0.00008 0.00044 -0.00014 -0.00031 0.00007 -0.00019 0.00022 -0.00003 -0.00014 0.00043 -0.00029 -0.00014 -0.00014 0.00028 -0.00024 0.00005 0.00019 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00221 0.00114 -0.00035 0.00064 0.00089 -0.00022 0.00004 -0.00024 -0.00192 -0.00015 0.00002 0.00051 0.00009 -0.00059 0.00022 -0.00384 0.00083 0.00302 -0.00045 0.00184 -0.00138 0.00012 -0.00058 0.00046 -0.00039 -0.00021 0.00061 -0.00005 -0.00007 0.00002 0.00001 0.00016 0.00005 0.00009 -0.00002 -0.00008 -0.00006 0.00018 0.00006 0.00004 0.00002 0.00003 0.00001 -0.00022 -0.00007 -0.00009 0.00005 -0.00225 -0.00051 0.00000 0.00032 -0.00057 0.00004 0.00025 -0.00037 0.00081 -0.00008 -0.00027 0.00096 0.00018 -0.00115 -0.00033 0.00077 0.00103 -0.00180 0.00011 0.00107 -0.00118 -0.00087 -0.00094 0.00181 0.00013 -0.00055 0.00042 0.00050 0.00056 -0.00014 -0.00008 -0.00131 -0.00046 -0.00069 0.00016 0.00053 0.00047 -0.00141 -0.00038 -0.00014 -0.00006 -0.00011 -0.00004 0.00170 0.00057 0.00072 -0.00040 -0.00446 0.00063 -0.00035 0.00096 0.00031 -0.00018 0.00029 -0.00061 -0.00111 -0.00023 -0.00025 0.00147 0.00027 -0.00174 -0.00010 -0.00307 0.00185 0.00122 -0.00035 0.00291 -0.00257 -0.00076 -0.00151 0.00227 -0.00026 -0.00076 0.00103 0.00044 0.00049 -0.00012 -0.00007 -0.00115 -0.00041 -0.00061 0.00013 0.00045 0.00041 -0.00123 -0.00033 -0.00010 -0.00005 -0.00008 -0.00003 0.00148 0.00050 0.00063 -0.00035 2.63519 2.67887 1.92389 2.55038 2.66755 2.61933 1.91804 1.91508 2.62674 2.05244 2.05470 1.87103 2.22313 2.18903 1.83427 2.04292 2.14695 2.09332 1.94592 2.15848 2.17879 1.83450 2.13318 2.31551 1.93906 2.10507 2.23905 0.00031 -3.14130 3.14158 -0.00003 -0.00079 3.14130 3.14112 0.00003 0.00030 -3.14127 -0.00083 3.14138 3.14146 -0.00015 0.00033 -3.14128 0.00101 -3.14126 -3.14116 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001708 0.000299 0.007391 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.066152e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 3 5 5 6 4 5 7 4 6 4 10 11 6 8 9 1.3968 1.4173 1.0183 1.3491 1.4114 1.3862 1.0148 1.0137 1.3906 1.0862 1.0874 -DE/DX = -0.0017|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 4 5 4 4 4 10 1 1 2 1 1 6 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 5 7 7 6 10 11 11 2 3 3 6 8 8 5 9 9 107.1179 127.3602 125.5218 105.1018 117.2263 122.905 119.8687 111.5128 123.505 124.9822 105.1522 122.3092 132.5387 111.1153 120.6554 128.2293 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 7 7 4 4 7 7 6 6 4 4 10 10 11 11 1 1 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 6 6 6 2 3 2 3 6 8 6 8 1 3 5 9 1 2 1 2 2 9 2 -0.0077 -180.0114 180.0058 0.0022 0.0208 180.0071 180.0076 -0.0062 -0.0086 -180.0049 0.0226 180.0066 179.9983 -0.0058 0.0237 -179.9804 -0.0271 -180.0095 -180.0113 -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 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 2.220901 0.000000 2.334532 2.414527 0.000000 1.367288 1.314442 1.351297 0.000000 1.366465 2.266605 3.473248 2.203771 0.000000 2.172601 1.372421 3.462849 2.128408 1.375111 0.000000 1.011154 3.188050 2.633272 2.127536 2.127571 3.157068 0.000000 2.146280 3.329099 4.433277 3.233068 1.080259 2.254684 2.542699 0.000000 3.228109 2.142555 4.455551 3.155861 2.206358 1.080241 4.188163 2.770657 0.000000 3.268748 2.727734 1.014909 2.071123 4.274817 3.990948 3.645395 5.292698 4.869057 0.000000 2.572611 3.315308 1.015351 2.083003 3.891682 4.185805 2.462838 4.711331 5.233569 1.719913 0.000000 9.1131855 3.8456755 2.7044317 -9.89270 -0.95225 -0.83570 -0.80154 -0.65689 -0.56015 -0.54885 -0.52214 -0.46202 -0.41660 -0.39563 -0.38050 -0.35720 -0.27302 -0.23662 -0.20146 -0.15476 0.02306 0.03733 0.05970 0.07555 0.10387 0.13813 0.14749 0.18257 0.21346 0.21789 0.25666 0.28105 0.28798 0.34077 0.34222 0.34458 0.37186 0.38423 0.41703 0.43356 0.47590 0.48817 0.51089 0.53870 0.53889 0.62239 0.63718 0.64460 0.73372 0.76581 0.81439 0.82510 0.86018 0.90182 0.92505 1.01302 1.06085 1.14028 1.25479 1.30126 1.39445 1.46641 22.40565 22.45222 22.66298 31.43082 31.47369 31.54880 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 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 -14.03636 -14.00989 -13.95856 -9.97876 -9.90816 -9.89270 -0.95225 -0.83570 -0.80154 -0.65689 -0.56015 -0.54885 -0.52214 -0.46202 -0.41660 -0.39563 -0.38050 -0.35720 -0.27302 -0.23662 -0.20146 -0.15476 0.02306 0.03733 0.05970 0.07555 0.10387 0.13813 0.14749 0.18257 0.21346 0.21789 0.25666 0.28105 0.28798 0.34077 0.34222 0.34458 0.37186 0.38423 0.41703 0.43356 0.47590 0.48817 0.51089 0.53870 0.53889 0.62239 0.63718 0.64460 0.73372 0.76581 0.81439 0.82510 0.86018 0.90182 0.92505 1.01302 1.06085 1.14028 1.25479 1.30126 1.39445 1.46641 22.40565 22.45222 22.66298 31.43082 31.47369 31.54880 0.59297 0.00005 0.00001 -0.00003 -0.00003 -0.00001 -0.08632 0.02961 0.08661 0.02106 -0.02798 0.00348 0.01175 0.01929 -0.00726 0.00000 -0.00608 -0.01584 0.00000 0.00001 0.01674 0.00000 0.00000 0.04529 0.00000 0.03028 0.03470 0.03403 0.02144 0.00931 0.01585 0.02088 -0.01034 0.00000 0.00922 0.00647 0.02953 0.00010 0.00000 0.00151 0.04538 -0.01679 -0.01093 -0.01798 -0.00001 0.00050 0.03142 0.01224 -0.02488 0.00006 0.01454 0.01189 0.04472 0.03265 0.01835 0.01217 0.00210 0.03619 -0.00489 0.00381 0.09930 0.00157 -0.06171 -0.05954 -0.01061 -0.00712 0.00994 -1.48761 0.88724 0.31974 0.44316 0.00005 0.00002 0.00004 0.00001 -0.00004 -0.11056 0.03830 0.11191 0.02747 -0.03641 0.00459 0.01572 0.02533 -0.00971 0.00001 -0.00825 -0.02101 0.00000 0.00002 0.02230 0.00000 0.00000 0.05932 0.00000 0.03980 0.04637 0.04359 0.02684 0.01127 0.02098 0.02672 -0.01384 0.00000 0.01067 0.00852 0.04006 0.00014 0.00000 -0.00017 0.06476 -0.02267 -0.01454 -0.02450 -0.00001 0.00068 0.04349 0.01623 -0.03546 0.00009 0.02081 0.01837 0.06655 0.04911 0.02751 0.01994 0.00285 0.05642 -0.00629 0.00735 0.17076 0.00064 -0.10482 -0.10193 0.00714 0.00457 -0.00665 1.62816 -0.97273 -0.35161 0.01465 -0.00012 -0.00019 -0.00003 0.00036 0.00037 0.31117 -0.11319 -0.32722 -0.08380 0.11198 -0.01444 -0.05345 -0.07742 0.03272 -0.00002 0.02872 0.06785 0.00001 -0.00006 -0.07080 -0.00001 0.00001 -0.16056 0.00000 -0.11019 -0.14759 -0.08403 -0.03810 -0.00393 -0.04995 -0.05415 0.04167 0.00002 0.01217 -0.02154 -0.13742 -0.00050 0.00004 0.05272 -0.33192 0.08512 0.05244 0.08793 0.00004 -0.00282 -0.18060 -0.05289 0.16734 -0.00046 -0.09474 -0.13114 -0.42963 -0.30894 -0.19752 -0.15691 -0.02084 -0.41707 -0.00518 -0.09888 -1.76343 0.01942 1.07461 1.08059 -0.01450 0.01017 -0.00039 -0.42170 0.26389 0.10690 -0.01426 0.00013 0.00023 0.00047 -0.00163 -0.00244 0.23370 -0.06195 -0.24656 -0.06342 0.08850 -0.03681 0.00591 -0.09384 0.00811 0.00001 0.01829 0.07428 0.00003 -0.00010 -0.18371 -0.00007 -0.00001 -0.94331 0.00016 -0.65186 -0.44157 -1.11207 -0.76603 -0.43523 -0.57063 -0.87231 0.22005 0.00000 -0.85997 -0.29516 -0.80679 -0.00220 -0.00069 -0.43438 0.75203 -0.46962 -0.16612 0.27270 -0.00001 -0.00299 -0.19140 -0.08047 0.65721 -0.00174 -0.83757 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15909 0.83121 0.83864 0.65405 1.00150 0.99340 1.16667 0.11549 0.14444 0.46401 1.15965 0.83050 0.88130 0.70103 0.92511 1.10909 0.93445 -0.05012 0.27657 0.31260 1.15895 0.83152 0.81222 0.70132 0.95589 0.98544 1.24942 0.17654 0.18473 0.56749 1.17426 0.81450 0.78020 0.12727 0.86699 0.85829 0.87524 -0.02695 0.19028 0.17502 1.17427 0.81436 0.75477 0.41110 0.82316 0.93547 0.88159 0.04228 0.12112 0.28178 1.17432 0.81431 0.76231 0.44467 0.88313 0.91144 0.83705 0.09146 0.11940 0.25469 0.49814 0.20360 0.51430 0.22932 0.51872 0.23242 0.48877 0.17785 0.49540 0.20152 -2.2339 4.1032 -0.0008 4.6719 -25.1338 -32.2963 -39.1172 -1.5782 0.0035 -0.0008 7.0487 -0.1139 -6.9348 -1.5782 0.0035 -0.0008 -18.1568 17.1726 0.0004 -2.2308 -1.1493 -0.0092 0.1654 -1.3003 0.0003 -0.0021 -292.2741 -166.2791 -40.4397 2.6245 0.0236 -5.9857 -0.0025 -0.0028 0.0009 -66.4234 -82.1139 -39.7577 -0.0002 0.0007 -0.0543 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 2.270094 0.000000 2.451602 2.426087 0.000000 1.396840 1.349096 1.386183 0.000000 1.417263 2.310860 3.599159 2.263889 0.000000 2.229954 1.411439 3.542611 2.191900 1.390601 0.000000 1.018265 3.249535 2.801445 2.171235 2.173126 3.215812 0.000000 2.198678 3.378887 4.579332 3.298376 1.086229 2.270714 2.591003 0.000000 3.295816 2.177113 4.522373 3.221604 2.233335 1.087431 4.256923 2.798419 0.000000 3.338490 2.631778 1.014829 2.058778 4.316255 3.960962 3.795989 5.357059 4.808653 0.000000 2.726066 3.342725 1.013740 2.115644 4.068568 4.299179 2.695182 4.924217 5.337217 1.755629 0.000000 8.7849004 3.6392916 2.5732711 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= 70 70 70 70 70 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 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= 1081 NPrTT= 5601 LenC2= 1072 LenP2D= 4308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.93D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.069942258588 -281.078412937265 -0.008470678677 -281.167466096019 -0.089053158754 -281.174186351891 -0.006720255872 -281.191072399280 -0.016886047389 -281.191626472652 -0.000554073372 -281.191664319024 -0.000037846372 -281.191667809213 -0.000003490189 -281.191677218498 -0.000009409285 -281.191677271875 -0.000000053377 -281.191677289072 -0.000000017196 -281.191677299713 -0.000000010642 -281.191677301187 -0.000000001474 -281.191677301282 -0.000000000094 -281.191677301297 -0.000000000015 -281.191677301296 0.000000000001 -281.191677301 16 2.804543159966e+02 -1.112842032191e+03 3.228529277966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78893322e-01 1.61432977e+00 -3.30801231e-04 1 2 3 4 5 6 7 8 9 10 11 7 7 7 6 6 6 1 1 1 1 1 -0.015720703 0.027227905 0.000002307 -0.011737162 -0.035810978 0.000070071 -0.046442200 -0.005299645 -0.000002721 -0.011750141 0.015698926 -0.000055968 0.036864397 0.007574355 0.000037550 0.034072928 -0.009682919 -0.000061722 -0.000775268 0.005564065 0.000000660 0.004238369 0.000783197 0.000006857 0.003838325 -0.003339809 -0.000004475 0.004515942 -0.003131259 0.000006968 0.002895512 0.000416162 0.000000474 0.046442200 0.015338646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -281.200412456353 -281.200460775335 -0.000048318982 -281.200445154246 0.000015621089 -281.200466378181 -0.000021223935 -281.200466966019 -0.000000587838 -281.200529058972 -0.000062092954 -281.200529107582 -0.000000048610 -281.200529107372 0.000000000211 -281.200529129444 -0.000000022072 -281.200529131139 -0.000000001695 -281.200529131282 -0.000000000142 -281.200529131282 0.000000000000 -281.200529131287 -0.000000000005 -281.200529131 13 2.799246405348e+02 -1.102232156733e+03 3.179199099866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 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 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 -14.042316 -14.012226 -13.964091 -9.986550 -9.916776 -9.901285 -0.927372 -0.826025 -0.785371 -0.652584 -0.552934 -0.539474 -0.514154 -0.465219 -0.409470 -0.380935 -0.380884 -0.356326 -0.268049 -0.230649 -0.203434 -0.158696 0.012548 0.038897 0.045527 0.071438 0.104293 0.129108 0.141165 0.168283 0.197989 0.206023 0.248835 0.285215 0.288227 0.321980 0.343898 0.345444 0.372411 0.378280 0.393356 0.427344 0.444394 0.464036 0.500722 0.507504 0.542522 0.603639 0.635627 0.636682 0.726357 0.757528 0.812778 0.816921 0.847884 0.902231 0.924975 1.023210 1.034275 1.131108 1.259179 1.295317 1.402182 1.460926 22.386014 22.436696 22.642951 31.423319 31.471988 31.539065 22.046053 22.047368 22.048114 15.959082 15.957591 15.956770 1.812803 1.948096 2.057925 1.804048 1.705025 1.500793 1.460376 1.451055 1.638204 1.433904 1.208163 1.467362 1.445099 1.558295 1.881462 1.574733 1.733719 1.294068 1.959392 1.330403 1.334681 1.304088 1.288955 1.680193 1.633532 1.514697 0.937847 1.253089 0.973907 2.164393 1.234861 1.367315 1.479221 1.630395 2.245256 2.152556 2.911269 2.522418 3.357078 2.083488 2.039956 3.044997 2.082518 1.944625 2.509318 2.579584 2.962336 2.510323 2.716742 2.832211 3.178003 2.549670 2.633910 2.698670 3.534811 2.920748 3.701325 3.769745 57.398664 57.401414 57.393995 80.073996 80.073182 80.071687 2.799246405348D+02 PT126.700S 2017-06-13T00:24:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.368496 -0.080176 -0.623504 0.164904 -0.239907 -0.292781 0.298259 0.256380 0.248859 0.333379 0.303082 0.00000 -9.90129 -0.92737 -0.82602 -0.78537 -0.65258 -0.55293 -0.53947 -0.51415 -0.46522 -0.40947 -0.38093 -0.38088 -0.35633 -0.26805 -0.23065 -0.20343 -0.15870 0.01255 0.03890 0.04553 0.07144 0.10429 0.12911 0.14117 0.16828 0.19799 0.20602 0.24883 0.28522 0.28823 0.32198 0.34390 0.34544 0.37241 0.37828 0.39336 0.42734 0.44439 0.46404 0.50072 0.50750 0.54252 0.60364 0.63563 0.63668 0.72636 0.75753 0.81278 0.81692 0.84788 0.90223 0.92498 1.02321 1.03428 1.13111 1.25918 1.29532 1.40218 1.46093 22.38601 22.43670 22.64295 31.42332 31.47199 31.53907 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 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 -14.04232 -14.01223 -13.96409 -9.98655 -9.91678 -9.90129 -0.92737 -0.82602 -0.78537 -0.65258 -0.55293 -0.53947 -0.51415 -0.46522 -0.40947 -0.38093 -0.38088 -0.35633 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0.83151 0.81203 0.71258 0.93874 0.98764 1.24542 0.18387 0.18498 0.57009 1.17436 0.81457 0.77948 0.15789 0.84957 0.84102 0.85750 -0.03477 0.17474 0.18671 1.17436 0.81439 0.75556 0.42446 0.80423 0.91781 0.87692 0.04509 0.10812 0.28989 1.17439 0.81434 0.76337 0.46194 0.86676 0.90714 0.82224 0.08264 0.11708 0.25914 0.49398 0.20883 0.51107 0.23410 0.51443 0.23986 0.48736 0.17650 0.49446 0.19919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.399497 -0.133980 -0.625840 0.198932 -0.210825 -0.269024 0.297196 0.254835 0.245718 0.336143 0.306341 0.00000 -7.77490316e-01 1.55913612e+00 -4.10012568e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9762 3.9629 -0.0010 4.4283 -24.8142 -31.7609 -39.5583 -1.5716 0.0027 -0.0006 7.2302 0.2836 -7.5138 -1.5716 0.0027 -0.0006 -16.3773 15.4132 0.0007 -1.7170 -1.5932 -0.0054 0.4980 -1.9765 -0.0018 0.0038 -307.7457 -166.7972 -41.3048 -0.2554 0.0129 -7.6185 0.0014 -0.0070 0.0029 -68.2766 -86.2634 -41.1476 -0.0037 0.0010 -0.8446 0 -281.2005291 2.585E-9 5.148E-4 5.3755079,0.2108193,-5.5863272,-1.1684798,0.001987,-0.0004277 C01 [X(C3H5N3)] -0.7774903 1.5591361 -0.00041 @ -0.000914707 -0.001766365 0.000027662 0.000199043 -0.000085609 -0.000036933 0.000100285 0.000256301 0.000000745 0.000375050 0.002022322 0.000001264 0.000345321 -0.000277083 -0.000045097 0.000053601 0.000245504 0.000051012 0.000132708 -0.000125347 0.000003116 -0.000199196 0.000100411 -0.000006357 -0.000108273 -0.000000159 0.000004879 0.000020056 -0.000126959 -0.000001705 -0.000003888 -0.000243016 0.000001413 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000082140 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 78.0522 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20901.inp" -scrdir="/scratch/" chk=000082140-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 000082140 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (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| 0.002023 0.000515 0.007486 0.002698 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.819379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 223.1870879361 70 164 70 22 22 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 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 2.270094 0.000000 2.451601 2.426086 0.000000 1.396840 1.349095 1.386183 0.000000 1.417262 2.310859 3.599158 2.263889 0.000000 2.229955 1.411439 3.542611 2.191900 1.390601 0.000000 1.018265 3.249534 2.801444 2.171235 2.173125 3.215811 0.000000 2.198678 3.378887 4.579331 3.298376 1.086230 2.270714 2.591003 0.000000 3.295816 2.177113 4.522373 3.221604 2.233335 1.087431 4.256922 2.798419 0.000000 3.338490 2.631778 1.014830 2.058778 4.316255 3.960963 3.795989 5.357060 4.808654 0.000000 2.726066 3.342725 1.013740 2.115645 4.068569 4.299179 2.695182 4.924217 5.337218 1.755630 0.000000 C3H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:;;s1s2s3;s1;s2s5;s1;s5;s6;s3;s3;/rC:;;;;;;;;;;; 8.7849012 3.6392921 2.5732714 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= 1081 NPrTT= 5601 LenC2= 1072 LenP2D= 4308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.93D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.086505913889 -281.082728003973 0.003777909917 -281.174172218186 -0.091444214214 -281.181560095656 -0.007387877470 -281.199630083424 -0.018069987768 -281.200395288064 -0.000765204640 -281.200460767934 -0.000065479870 -281.200464649204 -0.000003881270 -281.200465188496 -0.000000539292 -281.200529374405 -0.000064185908 -281.200529440232 -0.000000065828 -281.200529438843 0.000000001390 -281.200529441051 -0.000000002209 -281.200529441185 -0.000000000134 -281.200529441211 -0.000000000026 -281.200529441213 -0.000000000002 -281.200529441 16 2.799246402455e+02 -1.102232180686e+03 3.179199230631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3986445. 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= 2485 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= 2.93D-15 2.78D-09 XBig12= 1.07D+02 6.74D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.93D-15 2.78D-09 XBig12= 3.89D+01 1.53D+00. 33 vectors produced by pass 2 Test12= 2.93D-15 2.78D-09 XBig12= 3.59D-01 1.07D-01. 33 vectors produced by pass 3 Test12= 2.93D-15 2.78D-09 XBig12= 1.12D-04 2.17D-03. 21 vectors produced by pass 4 Test12= 2.93D-15 2.78D-09 XBig12= 2.21D-08 2.79D-05. 3 vectors produced by pass 5 Test12= 2.93D-15 2.78D-09 XBig12= 1.88D-12 2.12D-07. 1 vectors produced by pass 6 Test12= 2.93D-15 2.78D-09 XBig12= 3.15D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.967 -0.494 54.110 0.002 0.000 23.136 117.226 -2.651 112.995 0.004 -0.002 31.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118.700S 2017-06-13T00:28:40.000+02:00 -14.04232 -14.01223 -13.96409 -9.98655 -9.91678 -9.90129 -0.92737 -0.82602 -0.78537 -0.65258 -0.55293 -0.53947 -0.51415 -0.46522 -0.40947 -0.38093 -0.38088 -0.35633 -0.26805 -0.23065 -0.20343 -0.15870 0.01255 0.03890 0.04553 0.07144 0.10429 0.12911 0.14117 0.16828 0.19799 0.20602 0.24884 0.28522 0.28823 0.32198 0.34390 0.34544 0.37241 0.37828 0.39336 0.42734 0.44439 0.46404 0.50072 0.50750 0.54252 0.60364 0.63563 0.63668 0.72636 0.75753 0.81278 0.81692 0.84788 0.90223 0.92497 1.02321 1.03428 1.13111 1.25918 1.29532 1.40218 1.46093 22.38601 22.43670 22.64295 31.42332 31.47199 31.53907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.399500 -0.133981 -0.625841 0.198935 -0.210824 -0.269023 0.297195 0.254835 0.245719 0.336144 0.306341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N C C C -0.102305 -0.133981 0.016644 0.198935 0.044011 -0.023305 0.00000 7.72171085e-01 1.56177530e+00 4.11329910e-04 6.69671121e+01 -4.93651697e-01 5.41099938e+01 2.05549349e-03 -1.74539721e-04 2.31358927e+01 -180.0055 -9.7685 -0.0007 0.0009 0.0010 12.1847 18.7609 278.7296 363.7746 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 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 -179.9983 278.7280 363.7674 377.5235 547.6608 609.2768 659.8159 699.9439 701.8384 824.4092 896.7806 943.7305 986.3872 1081.1145 1089.0550 1181.1584 1283.0382 1321.4263 1420.3252 1498.1765 1578.9045 1634.6789 3225.7209 3257.5644 3586.6733 3593.2303 3734.8331 1.1627 3.7877 1.1566 2.6632 1.2213 3.0849 1.4295 5.8400 4.1067 1.3270 6.7903 2.4980 1.9066 1.6199 1.7390 2.5336 1.7140 2.4881 3.8105 3.8902 1.6654 2.2868 1.0913 1.1089 1.0483 1.0779 1.1051 0.0222 0.1734 0.0902 0.2236 0.2158 0.6747 0.3667 1.6857 1.1918 0.5314 3.2174 1.3108 1.0930 1.1155 1.2152 2.0826 1.6624 2.5597 4.5290 5.1446 2.4461 3.6003 6.6901 6.9331 7.9458 8.1996 9.0824 132.7966 25.4893 196.4416 7.0560 128.5393 3.7218 106.8953 3.8817 14.7376 14.7581 1.5053 4.8826 14.2145 27.9384 2.5227 18.3467 8.4511 3.6964 38.8750 0.3386 40.1427 419.8832 4.5074 4.5610 68.7791 24.1603 41.7531 7 7 7 6 6 6 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.98 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 -0.50 0.00 0.00 -0.51 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.07 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