Gaussian 09 GINC-KIMIK2069 CBGUSER 000267821 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.1933999999998 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3529.inp" -scrdir="/scratch/" chk=000267821.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267821 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 21 8 11 7 14 24 14 20 14 21 20 21 20 33 34 8 9 10 12 22 13 23 15 16 13 25 26 17 27 18 28 19 29 19 30 31 32 1.4033 1.3966 1.4228 1.3846 1.0386 1.3785 1.3907 1.4024 1.3578 1.3929 1.3639 1.3724 1.0084 1.0068 1.4231 1.4024 1.3921 1.3991 1.0951 1.3989 1.0896 1.3972 1.405 1.397 1.0905 1.0888 1.3992 1.0869 1.3937 1.0874 1.3975 1.0902 1.4022 1.0903 1.0875 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 7 7 14 14 14 20 20 20 33 2 2 8 1 1 7 7 7 12 8 8 13 1 1 15 9 9 13 10 10 12 2 2 3 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 3 3 5 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 14 24 24 20 21 21 33 34 34 8 9 9 7 10 10 12 22 22 13 23 23 15 16 16 13 25 25 12 26 26 3 4 4 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 5 6 6 5 32 32 118.2377 128.1377 115.6883 116.1602 115.1218 115.9932 115.1894 120.1528 120.6076 119.0961 116.3895 125.8374 117.7655 116.1914 121.2092 122.3512 119.9727 120.5126 119.5146 118.6735 119.9495 121.3761 124.5513 112.6173 122.8026 121.2694 119.0114 119.719 119.9662 119.7664 120.267 122.3493 113.9498 123.7008 117.8662 121.357 120.7747 117.9536 120.0785 121.9679 120.6607 119.3803 119.9589 120.5423 119.614 119.8437 120.1743 120.0246 119.801 124.5432 117.5182 117.9372 125.4508 117.3699 117.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 8 8 14 14 24 24 7 7 24 24 20 20 14 14 21 21 14 14 21 21 20 20 33 33 34 34 2 2 9 9 2 2 8 8 1 1 7 7 7 7 22 22 8 8 23 23 1 1 16 16 1 1 15 15 9 9 25 25 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30 30 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 11 11 7 7 7 7 14 14 14 14 14 14 20 20 14 14 21 21 20 20 21 21 20 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 15 16 8 9 8 9 3 4 3 4 2 4 5 6 2 3 5 32 3 6 4 32 3 5 3 5 1 10 1 10 12 22 12 22 13 23 13 23 13 25 13 25 12 26 12 26 17 27 17 27 18 28 18 28 10 26 10 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 119.8219 -65.7717 -13.3323 168.5799 -174.1297 6.8968 4.4585 -174.5149 -0.4768 179.4056 -179.0594 0.823 -179.964 0.1651 -0.3105 179.2581 -179.9256 -0.045 0.0528 179.9706 0.3165 -179.2504 -0.1789 179.9032 178.106 -2.2963 2.4993 -177.9029 -5.031 -179.3676 174.0286 -0.3081 179.4143 -0.6985 0.4535 -179.6593 -174.0403 5.6192 0.017 179.6765 -0.3238 179.8385 179.788 -0.0498 0.1289 179.8922 -179.5255 0.2378 -177.8895 1.5933 0.0104 179.4932 177.9925 -1.9278 -0.1337 179.9459 0.0227 -179.7395 179.8593 0.0972 0.0245 179.8702 -179.4614 0.3843 0.2234 -179.8614 -179.8578 0.0574 0.0661 179.9538 -179.7786 0.109 -0.1943 179.9178 179.8907 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9987 LenP2D= 32067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00868 0.01523 0.01769 0.01807 0.01844 0.01862 0.01930 0.01934 0.01942 0.01977 0.02016 0.02044 0.02061 0.02067 0.02086 0.02098 0.02103 0.02105 0.02109 0.02111 0.02116 0.02117 0.02123 0.02133 0.02134 0.02155 0.02170 0.02429 0.02796 0.05694 0.13324 0.15726 0.15958 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16025 0.16057 0.16099 0.21935 0.21998 0.22004 0.22457 0.22790 0.23462 0.23764 0.23921 0.24479 0.24576 0.24979 0.24995 0.25207 0.26343 0.32406 0.33237 0.34141 0.34752 0.34789 0.34800 0.34883 0.34964 0.35092 0.35116 0.35341 0.37641 0.39789 0.40488 0.41576 0.41697 0.42087 0.42784 0.43288 0.44160 0.44632 0.45279 0.45373 0.45708 0.45753 0.45973 0.46091 0.46258 0.46438 0.46503 0.46792 0.47111 0.47919 0.49498 0.50798 0.51888 0.52102 0.58299 RFO step: Lambda=-5.23007189D-08. 1 2 0.00051843 0.00000038 0.00000047 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.68708 2.68749 2.66697 2.60128 1.94015 2.58501 2.59807 2.62598 2.56376 2.61042 2.57851 2.58545 1.92194 1.92131 2.69903 2.68026 2.65648 2.66820 2.06117 2.67194 2.06792 2.67148 2.66691 2.67101 2.06982 2.06889 2.67008 2.06779 2.66840 2.06750 2.67326 2.07041 2.67400 2.07002 2.06918 2.06813 2.11874 2.29079 2.00979 1.98256 1.99906 1.99463 1.98308 2.07165 2.08927 2.12227 2.02519 2.19027 2.06772 2.00208 2.15638 2.12184 2.09331 2.06295 2.12692 2.08265 2.09129 2.10922 2.14247 2.02006 2.11822 2.11054 2.07952 2.09312 2.09018 2.08826 2.10470 2.11970 1.98226 2.18122 2.07321 2.10305 2.10687 2.07922 2.07984 2.12412 2.10648 2.08088 2.09578 2.10197 2.08475 2.09647 2.08723 2.09762 2.09833 2.19428 2.04852 2.04038 2.21410 2.03704 2.03204 2.55602 -0.66614 -0.60380 2.61192 -3.13828 0.00804 0.01476 -3.12210 0.00292 -3.13862 3.13320 -0.00834 -3.14089 0.00065 -0.00072 3.14069 3.14126 -0.00028 -0.00008 3.14144 0.00041 -3.14100 0.00003 -3.14150 -3.14062 0.00081 -0.00072 3.14070 -0.05975 -3.12254 3.07746 0.01467 3.13487 -0.00755 -0.00189 3.13888 -3.07372 0.06093 -0.01805 3.11660 -0.00726 3.13988 3.13519 -0.00086 0.00856 3.14144 -3.12601 0.00686 -3.07144 0.05934 -0.00806 3.12273 3.07269 -0.06521 0.00411 -3.13379 0.00396 -3.12883 3.13997 0.00717 0.00471 3.13731 -3.12605 0.00655 0.00327 -3.14063 3.14107 -0.00283 0.00246 3.13994 -3.13007 0.00741 -0.00651 3.13920 3.13740 -0.00007 0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00004 0.00007 -0.00008 0.00004 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00011 0.00012 0.00000 -0.00012 0.00004 0.00002 0.00002 -0.00009 -0.00008 0.00016 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00016 0.00015 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00006 -0.00017 -0.00013 -0.00013 0.00002 0.00002 -0.00018 -0.00018 -0.00037 -0.00032 -0.00017 -0.00013 0.00003 -0.00002 0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00005 0.00001 0.00001 -0.00004 0.00005 0.00015 0.00015 -0.00003 -0.00003 -0.00007 0.00004 -0.00008 0.00003 0.00000 0.00002 0.00001 0.00003 0.00006 0.00006 -0.00005 -0.00006 -0.00003 -0.00002 -0.00005 -0.00004 0.00003 -0.00001 0.00004 -0.00001 -0.00004 -0.00006 -0.00004 -0.00006 0.00005 0.00006 0.00005 0.00006 0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00004 0.00009 0.00011 -0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00006 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00024 -0.00008 0.00009 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00006 0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00016 0.00012 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00010 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00001 -0.00005 -0.00014 -0.00030 0.00013 0.00038 0.00080 0.00085 0.00001 0.00006 -0.00083 -0.00012 -0.00005 0.00066 0.00042 -0.00037 0.00022 0.00036 -0.00038 0.00036 -0.00018 0.00027 -0.00007 -0.00021 0.00005 -0.00040 -0.00007 0.00007 -0.00011 0.00002 -0.00017 -0.00001 -0.00021 -0.00005 0.00011 -0.00016 0.00016 -0.00011 0.00011 0.00018 -0.00007 0.00001 -0.00015 -0.00017 0.00013 0.00012 0.00008 0.00008 0.00000 0.00000 0.00018 0.00029 -0.00009 0.00002 -0.00025 -0.00022 0.00001 0.00004 0.00003 0.00003 0.00005 0.00005 0.00008 0.00005 -0.00003 -0.00006 0.00009 -0.00002 0.00005 -0.00006 0.00002 -0.00003 0.00005 0.00000 -0.00010 -0.00005 0.00001 0.00006 0.00013 0.00018 -0.00010 0.00004 0.00003 -0.00008 0.00004 0.00003 -0.00006 -0.00008 0.00006 0.00003 -0.00001 -0.00001 -0.00011 0.00013 -0.00001 -0.00010 0.00003 -0.00004 0.00001 0.00000 -0.00007 0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00035 0.00005 0.00009 -0.00013 0.00002 -0.00002 -0.00003 -0.00010 -0.00013 0.00023 0.00007 -0.00005 -0.00002 0.00001 -0.00006 0.00002 0.00000 -0.00017 0.00018 0.00001 -0.00004 0.00004 -0.00014 0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00011 -0.00011 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00006 -0.00020 -0.00047 0.00000 0.00025 0.00082 0.00087 -0.00017 -0.00011 -0.00120 -0.00044 -0.00022 0.00054 0.00045 -0.00039 0.00024 0.00038 -0.00043 0.00035 -0.00015 0.00022 -0.00006 -0.00020 0.00002 -0.00035 0.00009 0.00022 -0.00014 -0.00001 -0.00024 0.00003 -0.00029 -0.00002 0.00012 -0.00014 0.00017 -0.00009 0.00017 0.00024 -0.00012 -0.00005 -0.00018 -0.00019 0.00008 0.00008 0.00011 0.00006 0.00004 -0.00001 0.00014 0.00022 -0.00012 -0.00004 -0.00020 -0.00015 0.00005 0.00010 0.00004 0.00009 0.00005 0.00010 0.00007 0.00003 -0.00002 -0.00005 0.00007 -0.00003 0.00002 -0.00008 0.00006 0.00002 0.00009 0.00005 -0.00013 -0.00009 -0.00003 0.00002 2.68721 2.68767 2.66686 2.60132 1.94018 2.58494 2.59811 2.62601 2.56370 2.61034 2.57856 2.58548 1.92193 1.92130 2.69891 2.68039 2.65647 2.66810 2.06119 2.67190 2.06793 2.67148 2.66684 2.67103 2.06982 2.06888 2.67003 2.06777 2.66846 2.06749 2.67328 2.07040 2.67394 2.07001 2.06918 2.06813 2.11839 2.29084 2.00988 1.98242 1.99908 1.99462 1.98305 2.07155 2.08914 2.12250 2.02526 2.19022 2.06769 2.00209 2.15633 2.12186 2.09331 2.06278 2.12710 2.08266 2.09124 2.10926 2.14233 2.02016 2.11825 2.11054 2.07951 2.09312 2.09018 2.08824 2.10473 2.11982 1.98215 2.18121 2.07320 2.10300 2.10693 2.07920 2.07992 2.12406 2.10648 2.08088 2.09578 2.10197 2.08471 2.09650 2.08723 2.09761 2.09834 2.19428 2.04849 2.04042 2.21413 2.03708 2.03198 2.55582 -0.66660 -0.60380 2.61217 -3.13746 0.00891 0.01459 -3.12222 0.00173 -3.13906 3.13298 -0.00780 -3.14044 0.00025 -0.00048 3.14107 3.14082 0.00007 -0.00023 -3.14152 0.00035 -3.14120 0.00004 3.14133 -3.14053 0.00102 -0.00086 3.14069 -0.05999 -3.12251 3.07717 0.01465 3.13499 -0.00769 -0.00172 3.13879 -3.07356 0.06116 -0.01817 3.11655 -0.00745 3.13968 3.13527 -0.00078 0.00867 3.14150 -3.12597 0.00685 -3.07130 0.05957 -0.00818 3.12269 3.07249 -0.06536 0.00416 -3.13369 0.00400 -3.12874 3.14001 0.00727 0.00477 3.13735 -3.12607 0.00650 0.00334 -3.14066 3.14110 -0.00291 0.00252 3.13995 -3.12998 0.00745 -0.00664 3.13912 3.13738 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.002458 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.582528e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 21 8 11 7 14 24 14 20 14 21 20 21 20 33 34 8 9 10 12 22 13 23 15 16 13 25 26 17 27 18 28 19 29 19 30 31 32 1.4219 1.4222 1.4113 1.3765 1.0267 1.3679 1.3748 1.3896 1.3567 1.3814 1.3645 1.3682 1.017 1.0167 1.4283 1.4183 1.4057 1.412 1.0907 1.4139 1.0943 1.4137 1.4113 1.4134 1.0953 1.0948 1.4129 1.0942 1.4121 1.0941 1.4146 1.0956 1.415 1.0954 1.095 1.0944 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 7 7 14 14 14 20 20 20 33 2 2 8 1 1 7 7 7 12 8 8 13 1 1 15 9 9 13 10 10 12 2 2 3 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 3 3 5 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 14 24 24 20 21 21 33 34 34 8 9 9 7 10 10 12 22 22 13 23 23 15 16 16 13 25 25 12 26 26 3 4 4 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 5 6 6 5 32 32 121.3951 131.2529 115.1523 113.592 114.5379 114.2841 113.6218 118.6969 119.7062 121.5968 116.0347 125.4934 118.4714 114.7107 123.5516 121.5724 119.9377 118.1985 121.8638 119.3273 119.822 120.8495 122.7542 115.741 121.365 120.9248 119.1476 119.9268 119.7588 119.6486 120.5907 121.4501 113.5753 124.9746 118.7864 120.4957 120.715 119.1305 119.1662 121.703 120.6926 119.2258 120.0796 120.4342 119.4471 120.1186 119.5893 120.185 120.2253 125.7228 117.3718 116.9054 126.8587 116.7138 116.4274 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 8 8 14 14 24 24 7 7 24 24 20 20 14 14 21 21 14 14 21 21 20 20 33 33 34 34 2 2 9 9 2 2 8 8 1 1 7 7 7 7 22 22 8 8 23 23 1 1 16 16 1 1 15 15 9 9 25 25 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 11 11 7 7 7 7 14 14 14 14 14 14 20 20 14 14 21 21 20 20 21 21 20 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 15 16 8 9 8 9 3 4 3 4 2 4 5 6 2 3 5 32 3 6 4 32 3 5 3 5 1 10 1 10 12 22 12 22 13 23 13 23 13 25 13 25 12 26 12 26 17 27 17 27 18 28 18 28 10 26 10 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 146.4491 -38.167 -34.595 149.6522 -179.8105 0.4605 0.8458 -178.8833 0.1676 -179.8295 179.5194 -0.4776 -179.9596 0.0371 -0.0412 179.948 179.9807 -0.0162 -0.0047 -180.0086 0.0234 -179.9659 0.0015 180.0054 -179.944 0.0462 -0.0413 179.9489 -3.4236 -178.9084 176.3255 0.8406 179.6148 -0.4325 -0.1083 179.8445 -176.1114 3.4908 -1.034 178.5681 -0.4161 179.9016 179.6329 -0.0494 0.4906 179.9912 -179.1074 0.3932 -175.9806 3.4 -0.4615 178.9191 176.0522 -3.7362 0.2353 -179.5531 0.227 -179.2688 179.9068 0.411 0.2697 179.7547 -179.1095 0.3755 0.1873 -179.9449 179.9702 -0.162 0.1411 179.9051 -179.3396 0.4244 -0.3731 179.863 179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1933999999998 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677221 0.000000 5.037871 2.420794 0.000000 4.639758 2.336770 2.452018 0.000000 6.769911 4.148508 2.463907 2.419146 0.000000 7.395752 4.778696 2.362435 4.120927 2.369534 0.000000 2.399439 1.422827 3.001297 3.713098 5.202564 5.258395 0.000000 1.403317 2.418575 4.403642 4.722366 6.499548 6.677323 1.423077 0.000000 3.674354 2.515468 2.926613 4.477514 5.374443 4.795579 1.402375 2.418926 0.000000 2.435485 3.721174 5.401487 6.053676 7.665767 7.527121 2.466388 1.392057 2.822034 0.000000 1.396640 3.656559 5.962896 5.379648 7.560573 8.289453 3.457651 2.403020 4.676537 3.080214 0.000000 4.163409 3.769033 4.269257 5.856962 6.731520 5.911538 2.425783 2.764697 1.399062 2.420969 5.044827 0.000000 3.696476 4.243405 5.338350 6.528897 7.759011 7.188229 2.824904 2.400759 2.436829 1.398936 4.405064 1.397034 0.000000 4.042992 1.384646 1.378521 1.402402 2.767575 3.590177 2.524873 3.747513 3.102251 4.972465 4.934847 4.493809 5.268169 0.000000 2.473065 4.203007 6.223746 5.938145 7.908507 8.432190 3.821997 2.867671 4.812043 3.229685 1.397166 5.021283 4.357643 5.376544 0.000000 2.331109 4.571738 6.950347 5.936174 8.271278 9.283168 4.630075 3.622010 5.928304 4.287388 1.405040 6.347453 5.665109 5.774031 2.460322 0.000000 3.712253 5.449956 7.421593 6.936180 8.922253 9.568567 5.194535 4.260211 6.171233 4.518414 2.395229 6.340328 5.615842 6.537465 1.399151 2.812872 0.000000 3.617516 5.730984 8.028003 6.929886 9.236230 10.311675 5.803098 4.790513 7.060963 5.313741 2.398404 7.417887 6.665744 6.859133 2.815823 1.393691 2.426744 0.000000 4.156159 6.105722 8.239795 7.382200 9.537552 10.445199 6.040479 5.048954 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13221 0.85945 0.93401 0.91518 1.15130 1.13087 1.18966 0.31412 0.30725 0.39518 1.15909 0.83119 0.82063 0.74639 0.98508 1.01183 1.13026 0.14376 0.18507 0.39114 1.15968 0.83042 0.87786 0.73474 0.90136 1.09497 0.95100 -0.02133 0.33506 0.30039 1.15975 0.83036 0.88513 0.74032 1.04056 0.95010 0.93791 0.15311 0.09543 0.31184 1.15975 0.83039 0.88774 0.72462 1.10413 0.92309 0.90312 0.27420 0.04105 0.23616 1.15906 0.83135 0.82526 0.71408 0.99525 1.02571 1.14083 0.20411 0.23538 0.44570 1.17433 0.81398 0.76189 0.33150 0.91126 0.84376 0.83927 -0.03434 -0.03967 0.15992 1.17433 0.81388 0.76569 0.32418 0.89559 0.83853 0.83462 -0.01912 0.07073 0.15900 1.17432 0.81401 0.75241 0.53905 0.96974 0.88248 0.78901 0.17758 -0.01212 0.20310 1.17432 0.81405 0.75142 0.51656 0.94725 0.89041 0.80787 0.19213 0.02041 0.22712 1.17445 0.81400 0.77979 0.28749 0.78734 0.82880 0.92862 0.03116 0.08425 -0.07680 1.17437 0.81409 0.75254 0.54036 0.92098 0.91308 0.79049 -0.00636 0.11727 0.23098 1.17436 0.81414 0.75317 0.51837 0.92052 0.91293 0.79399 -0.00004 0.12615 0.21701 1.17442 0.81432 0.78253 0.25263 0.85933 0.86078 0.80501 0.03682 0.12564 0.18362 1.17429 0.81411 0.75076 0.49963 0.88124 0.87103 0.90355 0.17003 0.19327 0.09596 1.17432 0.81409 0.75071 0.53454 0.86041 0.84411 0.93923 0.13176 0.15008 0.20006 1.17440 0.81412 0.75668 0.51851 0.84631 0.82799 0.94223 0.09131 0.10494 0.13930 1.17440 0.81415 0.75823 0.50467 0.85413 0.83798 0.92510 0.13438 0.18005 0.00948 1.17436 0.81418 0.75346 0.51649 0.86981 0.84670 0.91207 0.18745 0.18090 0.00131 1.17449 0.81432 0.78725 0.22325 0.86013 0.85882 0.78850 0.11416 0.13609 0.15223 1.17450 0.81421 0.78782 0.45435 0.84593 0.92855 0.76949 0.19001 0.15041 0.19036 0.50415 0.18949 0.51425 0.21525 0.47223 0.15960 0.51819 0.25370 0.51832 0.24759 0.51458 0.21084 0.51441 0.22014 0.51818 0.25027 0.51841 0.24838 0.51900 0.24796 0.51055 0.24518 0.49093 0.16941 0.49313 0.17634 -0.0483 2.0878 2.1713 3.0126 -100.6732 -116.0067 -118.5318 12.6345 6.6487 5.6639 11.0640 -4.2695 -6.7946 12.6345 6.6487 5.6639 77.1139 25.4190 -19.3470 -16.2672 26.8684 50.6095 -7.0114 -7.8235 2.1029 10.1363 -6471.4952 -2204.2628 -553.9456 414.4846 364.6387 -94.7044 -63.5050 50.0972 -164.3891 -1486.4863 -1193.8689 -484.3521 21.5455 29.9890 19.8403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1933999999998 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643339 0.000000 5.002136 2.393957 0.000000 4.511661 2.314300 2.445705 0.000000 6.684358 4.126111 2.452775 2.433771 0.000000 7.344208 4.733135 2.343433 4.105857 2.343188 0.000000 2.399966 1.411298 3.022710 3.694159 5.208583 5.266416 0.000000 1.421942 2.408557 4.425227 4.671979 6.491574 6.692593 1.428263 0.000000 3.704215 2.515518 2.981872 4.499199 5.418703 4.841159 1.418333 2.446024 0.000000 2.491502 3.718672 5.444974 6.022063 7.682062 7.574625 2.473564 1.405750 2.840907 0.000000 1.422159 3.926094 6.283131 5.615961 7.873398 8.618833 3.660501 2.480194 4.873586 3.041701 0.000000 4.221597 3.779795 4.347277 5.885716 6.797737 5.997984 2.450329 2.804041 1.411950 2.445589 5.171227 0.000000 3.762613 4.253569 5.412117 6.535732 7.813933 7.274678 2.846224 2.433599 2.458176 1.413930 4.428171 1.413435 0.000000 3.985737 1.376540 1.367929 1.389610 2.752218 3.558581 2.539410 3.748627 3.144762 4.990026 5.231010 4.547819 5.313312 0.000000 2.489284 4.611682 6.805036 6.362708 8.491580 9.073588 4.165957 3.013749 5.174717 3.215551 1.413685 5.279915 4.447146 5.880076 0.000000 2.399488 4.855027 7.248497 6.228489 8.603362 9.582883 4.798078 3.668442 6.073884 4.203366 1.411266 6.404318 5.616463 6.080712 2.463132 0.000000 3.757477 5.955304 8.158132 7.545473 9.729747 10.413263 5.577459 4.404650 6.571917 4.461222 2.432829 6.596297 5.657936 7.187879 1.412945 2.828845 0.000000 3.700463 6.143826 8.527926 7.431623 9.824753 10.855426 6.061339 4.874365 7.296709 5.215954 2.434286 7.521793 6.612633 7.350592 2.834589 1.412055 2.445457 0.000000 4.234431 6.617352 8.936613 8.025933 10.344226 11.238649 6.393017 5.176652 7.515959 5.327291 2.815866 7.610133 6.635411 7.841638 2.457249 2.453656 1.414626 1.415019 0.000000 6.240122 3.597338 1.374841 2.737731 1.381376 1.368159 4.386104 5.772496 4.308358 6.819236 7.498201 5.630186 6.758253 2.307271 8.034722 8.387172 9.350791 9.651691 10.092080 0.000000 5.861698 3.532989 2.734128 1.356683 1.364486 3.548298 4.830453 5.936369 5.393831 7.245032 6.966351 6.805713 7.620186 2.307005 7.670101 7.561695 8.837851 8.742440 9.328979 2.297944 0.000000 4.557660 2.759551 2.262027 4.263096 4.699140 3.823372 2.159481 3.427880 1.090724 3.931433 5.785922 2.193005 3.455600 2.876727 6.106112 6.955506 7.504155 8.205507 8.450545 3.464624 4.916795 0.000000 2.746729 4.577003 6.472152 6.827538 8.638569 8.643034 3.459727 2.168785 3.935041 1.094294 2.812865 3.443514 2.187120 5.907756 2.882969 3.802742 3.904528 4.624397 4.670957 7.841778 8.103627 5.025453 0.000000 2.145950 1.026682 3.270895 2.366747 4.590460 5.562467 2.068217 2.499796 3.387954 3.904406 3.317429 4.517677 4.729701 2.019946 4.165079 4.067430 5.418189 5.343341 5.919715 4.326528 3.716285 3.763092 4.571987 0.000000 5.316423 4.675455 4.783400 6.625265 7.213582 6.064001 3.437585 3.899337 2.167897 3.438406 6.249535 1.095300 2.177657 5.246333 6.283945 7.487087 7.563010 8.583379 8.622255 5.941989 7.408428 2.521405 4.351406 5.495457 0.000000 4.658397 5.347935 6.430982 7.629611 8.855602 8.180629 3.941011 3.424989 3.450744 2.174701 5.130488 2.184355 1.094811 6.397193 5.005488 6.255968 6.059455 7.123171 7.042010 7.756067 8.702944 4.365199 2.516685 5.800294 2.517043 0.000000 2.750816 4.371259 6.345930 6.238259 8.170567 8.528524 3.757502 2.774472 4.563117 2.855822 2.183083 4.594038 3.856393 5.588034 1.094227 3.452838 2.184748 3.928720 3.451137 7.591726 7.491346 5.469942 2.759888 4.149820 5.532425 4.417670 0.000000 2.583729 4.794398 7.141436 5.980266 8.359483 9.442458 4.889322 3.904304 6.196608 4.570917 2.166477 6.632946 5.948353 5.937210 3.443831 1.094075 3.922636 2.194227 3.454950 8.219649 7.281055 7.014030 4.278288 3.957185 7.714026 6.640422 4.341636 0.000000 4.651191 6.656451 8.728522 8.255997 10.336045 10.910463 6.204310 5.096875 7.062614 5.006206 3.424658 6.981974 6.040284 7.846573 2.169896 3.924430 1.095612 3.440144 2.180629 9.911548 9.507501 7.976179 4.456464 6.209669 7.868278 6.331359 2.506831 5.018163 0.000000 4.568851 6.955391 9.337056 8.072752 10.497003 11.652994 6.964514 5.806580 8.230593 6.166095 3.426117 8.482543 7.568280 8.111719 3.929986 2.171327 3.440171 1.095406 2.181230 10.413474 9.352082 9.121742 5.544597 6.094668 9.548342 8.060448 5.024094 2.525639 4.348699 0.000000 5.329050 7.688074 9.992494 9.027043 11.348740 12.280858 7.472174 6.253478 8.573080 6.332063 3.910830 8.620362 7.602564 8.890817 3.448009 3.445517 2.181223 2.182008 1.094964 11.129996 10.309687 9.510050 5.612644 6.976752 9.609248 7.931583 4.355071 4.363428 2.514301 2.515891 0.000000 6.502922 4.401655 3.828536 2.091226 2.094943 4.429623 5.762478 6.760064 6.431950 8.113230 7.506260 7.841121 8.589305 3.300572 8.248182 7.951531 9.323167 9.061121 9.699930 3.290511 1.094408 5.999457 8.909439 4.387121 8.478528 9.679606 8.164183 7.616508 10.013382 9.579402 10.632839 0.000000 8.253057 5.618680 3.264687 4.675573 2.504766 1.017047 6.244689 7.666002 5.857725 8.580000 9.517686 7.009085 8.291432 4.363918 9.986334 10.438990 11.305798 11.703108 12.106422 2.059747 3.852755 4.839071 9.643571 6.383849 7.042438 9.192697 9.457018 10.266170 11.801508 12.472857 13.138386 4.550678 0.000000 7.357723 4.854299 2.526781 4.697904 3.272379 1.016715 5.111552 6.529917 4.426821 7.249275 8.636561 5.426954 6.774349 3.879771 9.019316 9.683871 10.383423 10.960572 11.283442 2.069836 4.363830 3.347195 8.338477 5.784084 5.342596 7.603170 8.397475 9.595833 10.836648 11.805007 12.332856 5.319733 1.775288 0.000000 0.5735296 0.1547807 0.1276246 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9845 LenP2D= 31565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -926.863544180232 -926.895032425088 -0.031488244856 -927.107976599012 -0.212944173924 -927.120229553993 -0.012252954981 -927.184019227519 -0.063789673526 -927.186334313128 -0.002315085609 -927.186922373359 -0.000588060231 -927.186980067657 -0.000057694298 -927.186986351113 -0.000006283456 -927.186964374665 0.000021976449 -927.186964516247 -0.000000141583 -927.186964681572 -0.000000165324 -927.186964810688 -0.000000129116 -927.186964823565 -0.000000012877 -927.186964824142 -0.000000000578 -927.186964824168 -0.000000000025 -927.186964824244 -0.000000000076 -927.186964824 17 9.231299321753e+02 -5.181882927527e+03 1.820494039969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90028436e-02 8.21395691e-01 8.54261985e-01 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009160005 0.001234546 -0.005145511 0.001756219 0.004249222 0.003132054 0.002865718 -0.003844537 -0.001814727 -0.007693614 0.003721223 -0.000663829 0.007444225 0.007409815 0.005136314 -0.006439832 -0.006667830 -0.003505202 -0.002923610 -0.013087767 -0.006697423 0.009621011 0.000384105 -0.003385545 0.017534636 0.004299870 0.004730053 -0.004512900 0.000737500 -0.000949549 -0.003452750 -0.005536894 -0.012773413 0.005119395 0.006274079 0.003365113 -0.007696987 0.010189167 0.003997846 0.010795458 -0.012443209 -0.002682132 0.003669002 0.003590301 0.003737077 -0.001306330 -0.000658206 0.001546218 -0.002525542 0.000222215 0.009715416 -0.006987237 -0.007595482 -0.006343612 -0.008390472 -0.006497367 0.004080671 -0.012062187 -0.008019921 -0.007377608 -0.003680575 0.007923637 0.002916653 -0.003788051 -0.003805902 -0.001560842 -0.002965882 -0.000208774 -0.001271725 0.008977135 0.005320010 0.004392446 0.001888501 0.002493798 0.001069953 -0.002183623 0.003584445 0.001007545 0.002666445 0.002763120 0.002091491 0.001894700 0.000853262 -0.003602329 -0.000544046 0.000156360 0.003654880 -0.002135326 -0.002302379 -0.002032082 -0.003764552 -0.002862206 0.002219687 -0.001223958 0.006235601 0.002500445 0.006173200 -0.006547761 -0.001602501 -0.005288180 0.008435959 0.002114168 0.017534636 0.005611784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.194654467033 -927.194680219519 -0.000025752486 -927.194680262097 -0.000000042578 -927.194680317030 -0.000000054933 -927.194680353717 -0.000000036687 -927.194680355241 -0.000000001525 -927.194680355275 -0.000000000034 -927.194680355312 -0.000000000037 -927.194680355 8 9.227894202671e+02 -5.144668867924e+03 1.802086163584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813415 -14.042409 -14.028871 -14.004734 -13.999724 -13.998844 -10.017477 -10.014786 -9.976982 -9.973377 -9.969710 -9.960038 -9.917886 -9.917080 -9.916368 -9.914249 -9.913852 -9.912021 -9.909688 -9.907452 -9.903698 -0.992539 -0.951817 -0.894191 -0.857586 -0.817710 -0.796127 -0.785478 -0.771842 -0.702312 -0.688544 -0.684713 -0.665495 -0.617700 -0.614494 -0.584981 -0.564637 -0.557414 -0.539450 -0.521846 -0.511688 -0.498449 -0.481067 -0.458478 -0.449340 -0.444915 -0.425294 -0.416687 -0.415413 -0.406767 -0.402170 -0.392790 -0.386503 -0.385168 -0.371725 -0.364369 -0.346333 -0.335011 -0.331297 -0.323221 -0.320713 -0.307181 -0.305802 -0.300523 -0.293116 -0.263000 -0.237445 -0.232619 -0.221973 -0.215311 -0.211422 -0.207651 -0.186382 -0.067890 -0.054546 -0.049391 -0.044944 -0.030172 -0.014284 0.045339 0.060033 0.071446 0.085972 0.090384 0.100474 0.106517 0.108827 0.124978 0.127270 0.133058 0.133638 0.138237 0.144601 0.146196 0.150078 0.151321 0.162504 0.179294 0.181488 0.190705 0.197368 0.210537 0.213211 0.223772 0.233668 0.238656 0.246041 0.248704 0.255617 0.264881 0.268561 0.273761 0.279564 0.283133 0.285443 0.289502 0.306041 0.308524 0.318758 0.322992 0.326462 0.337395 0.339662 0.341896 0.344846 0.354349 0.356088 0.359225 0.368191 0.371708 0.375823 0.379742 0.380563 0.386458 0.391016 0.398849 0.401306 0.411006 0.414394 0.417763 0.424968 0.426615 0.435426 0.438008 0.446657 0.457147 0.464346 0.474884 0.492100 0.495535 0.499542 0.512600 0.527203 0.544849 0.565172 0.575396 0.582136 0.588694 0.594211 0.603421 0.610748 0.612717 0.616839 0.621237 0.633062 0.646684 0.651030 0.661586 0.665348 0.700155 0.704072 0.709897 0.715532 0.743637 0.769782 0.789060 0.799118 0.832864 0.848234 0.857052 0.881119 0.888866 0.896107 0.905275 0.919871 0.925229 0.931325 0.944507 0.973042 0.976355 0.981076 1.018271 1.032104 1.041609 1.053028 1.083581 1.115166 1.134876 1.147424 1.162880 1.182345 1.221549 1.236869 1.250543 1.286368 1.301313 1.320720 1.366169 1.380785 1.413180 1.464482 1.468770 1.500524 1.510306 1.808228 22.264510 22.302540 22.422951 22.440314 22.467483 22.511435 22.546498 22.551384 22.587126 22.621398 22.646128 22.666440 22.686368 22.759053 22.775330 31.440225 31.473920 31.508925 31.521403 31.548414 41.570038 29.115664 22.044115 22.045678 22.045275 22.045621 22.046047 15.957800 15.957188 15.957313 15.955448 15.955660 15.955396 15.956176 15.956203 15.954698 15.954661 15.954404 15.956268 15.956082 15.955765 15.954124 2.529068 1.814690 1.944336 1.954855 2.069089 1.993774 1.661602 1.641197 1.719158 1.640189 1.681521 1.764043 1.750035 1.768909 1.705041 1.522475 1.544636 1.518633 1.549810 1.529995 1.397809 1.457889 1.471725 1.549711 1.652632 1.439724 1.304929 1.250355 1.551383 1.306487 1.324835 1.190615 1.452801 1.290211 1.529241 1.509632 1.287160 1.371471 1.431508 1.494732 1.547244 1.652942 1.753925 1.486417 1.429819 1.156776 1.279976 1.739430 1.902695 1.945296 1.556109 1.696591 1.746918 1.714173 1.530045 1.457678 1.631952 1.776607 2.181385 1.399608 2.245356 1.630794 1.607037 1.396473 1.574426 1.595528 1.498844 1.325929 1.191345 1.422848 1.631078 1.409990 1.359616 1.499816 1.585851 1.795676 1.731987 2.260277 1.955737 1.512674 1.298730 0.961314 1.327925 1.252415 1.328011 1.294671 1.392065 1.315397 1.603967 1.547056 2.094977 1.567796 1.411297 1.529115 1.480546 1.377022 1.441940 1.852828 1.388671 1.475535 1.398402 2.006829 1.500446 1.351603 1.667082 1.718198 1.716964 1.940547 1.895698 1.547134 1.902254 1.440879 1.787327 1.779599 1.603912 2.514602 2.102546 1.791309 2.081225 2.398231 2.231140 1.881240 1.841875 1.690661 2.942613 2.004443 1.873386 2.156902 2.204475 3.181266 1.994257 1.964001 3.676570 2.084688 2.120641 2.184143 2.408977 2.139780 2.197320 2.374809 3.026748 2.742768 2.191617 2.238117 1.796868 1.973522 2.052680 2.115907 2.395656 2.770783 2.831774 2.107918 2.460759 2.567967 2.507033 2.676412 2.746896 2.637613 2.741285 2.737742 2.766208 2.741038 2.706796 3.048824 2.807427 2.953009 2.904974 2.807727 2.853616 2.893330 2.889397 2.863886 2.941464 2.965294 2.655286 2.634606 2.713931 2.680339 2.614236 2.756967 2.798133 2.678383 2.626581 3.543382 3.247506 2.924874 3.720694 2.851528 3.734817 3.509001 3.409948 3.525953 3.543026 5.532782 57.407982 57.408566 57.395217 57.399014 57.398389 57.405854 57.406765 57.408110 57.404798 57.393123 57.393763 57.396835 57.401159 57.381567 57.382723 80.072556 80.073195 80.073209 80.072479 80.070772 105.839558 9.227894202671D+02 PT3416.400S Fri Mar 2 03:51:11 2018 Mulliken charges: 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 O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.329221 -0.404435 -0.164139 -0.104503 -0.084258 -0.576730 0.238090 0.142577 -0.289575 -0.341549 0.360879 -0.247796 -0.230591 0.104892 -0.353859 -0.399304 -0.215787 -0.192564 -0.256733 0.090751 -0.305631 0.306362 0.270497 0.368167 0.228102 0.234081 0.274575 0.265449 0.231549 0.233203 0.233045 0.244267 0.339661 0.330528 0.00000 -13.99884 -10.01748 -10.01479 -9.97698 -9.97338 -9.96971 -9.96004 -9.91789 -9.91708 -9.91637 -9.91425 -9.91385 -9.91202 -9.90969 -9.90745 -9.90370 -0.99254 -0.95182 -0.89419 -0.85759 -0.81771 -0.79613 -0.78548 -0.77184 -0.70231 -0.68854 -0.68471 -0.66549 -0.61770 -0.61449 -0.58498 -0.56464 -0.55741 -0.53945 -0.52185 -0.51169 -0.49845 -0.48107 -0.45848 -0.44934 -0.44491 -0.42529 -0.41669 -0.41541 -0.40677 -0.40217 -0.39279 -0.38650 -0.38517 -0.37172 -0.36437 -0.34633 -0.33501 -0.33130 -0.32322 -0.32071 -0.30718 -0.30580 -0.30052 -0.29312 -0.26300 -0.23745 -0.23262 -0.22197 -0.21531 -0.21142 -0.20765 -0.18638 -0.06789 -0.05455 -0.04939 -0.04494 -0.03017 -0.01428 0.04534 0.06003 0.07145 0.08597 0.09038 0.10047 0.10652 0.10883 0.12498 0.12727 0.13306 0.13364 0.13824 0.14460 0.14620 0.15008 0.15132 0.16250 0.17929 0.18149 0.19070 0.19737 0.21054 0.21321 0.22377 0.23367 0.23866 0.24604 0.24870 0.25562 0.26488 0.26856 0.27376 0.27956 0.28313 0.28544 0.28950 0.30604 0.30852 0.31876 0.32299 0.32646 0.33739 0.33966 0.34190 0.34485 0.35435 0.35609 0.35922 0.36819 0.37171 0.37582 0.37974 0.38056 0.38646 0.39102 0.39885 0.40131 0.41101 0.41439 0.41776 0.42497 0.42661 0.43543 0.43801 0.44666 0.45715 0.46435 0.47488 0.49210 0.49553 0.49954 0.51260 0.52720 0.54485 0.56517 0.57540 0.58214 0.58869 0.59421 0.60342 0.61075 0.61272 0.61684 0.62124 0.63306 0.64668 0.65103 0.66159 0.66535 0.70016 0.70407 0.70990 0.71553 0.74364 0.76978 0.78906 0.79912 0.83286 0.84823 0.85705 0.88112 0.88887 0.89611 0.90527 0.91987 0.92523 0.93133 0.94451 0.97304 0.97636 0.98108 1.01827 1.03210 1.04161 1.05303 1.08358 1.11517 1.13488 1.14742 1.16288 1.18234 1.22155 1.23687 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6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13223 0.85946 0.93295 0.91656 1.08775 1.11387 1.25460 0.29047 0.32616 0.44226 1.15907 0.83119 0.82210 0.73404 0.98322 1.01293 1.14604 0.12068 0.16755 0.42026 1.15965 0.83042 0.87815 0.72374 0.90882 1.10318 0.95003 -0.04950 0.32217 0.32192 1.15976 0.83033 0.88751 0.73999 1.04403 0.97284 0.91448 0.14306 0.10121 0.30777 1.15977 0.83035 0.89010 0.72580 1.10767 0.91951 0.90401 0.26899 -0.00245 0.27920 1.15907 0.83134 0.82503 0.71949 0.98147 1.00491 1.16858 0.18896 0.21595 0.48747 1.17433 0.81400 0.76033 0.34128 0.89967 0.85613 0.83594 -0.04522 -0.05003 0.18017 1.17439 0.81390 0.76643 0.33583 0.90346 0.80222 0.84094 -0.03326 0.05605 0.17894 1.17434 0.81404 0.75278 0.54411 0.96954 0.87974 0.77840 0.17387 -0.00809 0.21981 1.17433 0.81410 0.74983 0.52242 0.94355 0.88835 0.80229 0.17490 0.01263 0.24531 1.17448 0.81403 0.77590 0.31511 0.74947 0.83906 0.93541 -0.02449 0.13494 -0.08292 1.17440 0.81413 0.75203 0.54535 0.91325 0.91687 0.77914 -0.01241 0.11983 0.24036 1.17440 0.81417 0.75279 0.53198 0.91629 0.91042 0.78183 0.01102 0.10903 0.23480 1.17439 0.81430 0.78355 0.23919 0.86753 0.87507 0.79945 0.03440 0.13130 0.18611 1.17434 0.81412 0.75115 0.52124 0.89954 0.83472 0.89637 0.12431 0.22269 0.12061 1.17436 0.81411 0.75119 0.54890 0.88614 0.81674 0.92267 0.09628 0.18657 0.19080 1.17443 0.81415 0.75666 0.52518 0.87584 0.79669 0.92719 0.04866 0.15615 0.12916 1.17443 0.81417 0.75780 0.51657 0.88167 0.80453 0.91419 0.07308 0.21064 0.04698 1.17440 0.81420 0.75401 0.53089 0.90167 0.80998 0.89592 0.16728 0.19835 0.00331 1.17445 0.81428 0.78881 0.20976 0.87391 0.87182 0.77969 0.10883 0.11649 0.17264 1.17449 0.81418 0.78834 0.44720 0.85630 0.94612 0.74870 0.19103 0.15529 0.19592 0.50643 0.18703 0.51239 0.22128 0.47824 0.15137 0.51569 0.25942 0.51538 0.25524 0.51216 0.21712 0.51134 0.22916 0.51536 0.25482 0.51538 0.25340 0.51529 0.25327 0.51575 0.23681 0.48664 0.17309 0.48818 0.18065 Mulliken charges: 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 O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.356310 -0.397066 -0.148571 -0.100980 -0.082946 -0.582260 0.233410 0.161103 -0.298545 -0.327718 0.369016 -0.242941 -0.236720 0.094707 -0.359107 -0.387766 -0.204109 -0.194062 -0.250024 0.089338 -0.317583 0.306544 0.266334 0.370394 0.224888 0.229386 0.270716 0.259497 0.229826 0.231217 0.231442 0.247441 0.340270 0.331177 0.00000 -3.13522042e-01 8.54618225e-01 5.60112832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7969 2.1722 1.4237 2.7167 -95.7025 -117.0003 -119.9741 14.5243 3.2495 5.2431 15.1898 -6.1080 -9.0818 14.5243 3.2495 5.2431 38.7557 37.5998 -37.5830 -5.3344 39.9749 30.3200 -23.8429 -7.5387 -5.5832 2.2313 -7100.2798 -2040.3330 -471.2041 513.0703 276.0045 -188.5957 -105.6159 110.7534 -200.1429 -1623.3000 -1405.6587 -448.8799 14.2990 74.1594 -20.1093 0 -927.1946804 7.819E-9 2.479E-5 11.2932273,-4.5411448,-6.7520825,10.7984932,2.4159389,3.8981338 C01 [X(C15H13N5O1)] -0.313522 0.8546182 0.5601128 @ 0.000062304 -0.000037597 -0.000054050 -0.000018139 0.000029873 -0.000036248 -0.000006872 -0.000004906 -0.000022839 0.000013015 -0.000006471 -0.000013950 0.000011804 0.000018036 0.000004226 0.000021327 0.000018233 0.000028669 -0.000050737 -0.000059885 -0.000009552 0.000044931 0.000037628 0.000060488 -0.000007650 0.000089477 0.000007264 0.000001490 0.000027456 0.000001620 -0.000087979 -0.000002986 0.000003657 0.000039364 -0.000038731 -0.000004017 -0.000028259 -0.000019966 -0.000004415 0.000022664 0.000015759 0.000067127 0.000005680 -0.000007478 0.000012781 0.000040248 0.000020375 -0.000004619 0.000020460 0.000007596 -0.000002528 -0.000028696 -0.000021734 0.000026463 0.000001043 -0.000006107 -0.000030042 0.000000743 -0.000023286 -0.000017272 -0.000032220 0.000016146 0.000005935 0.000004846 -0.000013609 0.000004160 -0.000002958 -0.000005916 0.000001155 0.000003113 -0.000012955 0.000003203 -0.000006237 -0.000000265 0.000006700 0.000000671 -0.000002683 0.000001953 -0.000002905 -0.000001408 -0.000010978 -0.000008422 -0.000001344 0.000001881 -0.000001845 -0.000006890 -0.000004750 0.000004580 0.000002501 -0.000004603 0.000002067 -0.000000749 -0.000000442 0.000005500 0.000003688 -0.000004372 -0.000008293 -0.000008418 -0.000006265 -0.000014638 -0.000003387 -0.000006340 266.1933999999998 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000267821 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1933999999998 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4225.inp" -scrdir="/scratch/" chk=000267821-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267821 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000046 0.061427 0.017830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.244942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.5986053186 236 556 236 73 73 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1933999999998 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643340 0.000000 5.002136 2.393956 0.000000 4.511661 2.314300 2.445705 0.000000 6.684359 4.126111 2.452775 2.433771 0.000000 7.344208 4.733135 2.343433 4.105857 2.343188 0.000000 2.399966 1.411298 3.022710 3.694159 5.208583 5.266416 0.000000 1.421942 2.408557 4.425226 4.671979 6.491574 6.692592 1.428262 0.000000 3.704215 2.515518 2.981872 4.499199 5.418704 4.841159 1.418333 2.446024 0.000000 2.491502 3.718672 5.444974 6.022064 7.682062 7.574625 2.473564 1.405750 2.840907 0.000000 1.422158 3.926094 6.283131 5.615961 7.873398 8.618833 3.660501 2.480194 4.873586 3.041702 0.000000 4.221597 3.779796 4.347277 5.885716 6.797738 5.997984 2.450329 2.804041 1.411950 2.445588 5.171227 0.000000 3.762613 4.253569 5.412117 6.535732 7.813934 7.274678 2.846224 2.433599 2.458176 1.413929 4.428171 1.413435 0.000000 3.985737 1.376539 1.367928 1.389610 2.752218 3.558581 2.539410 3.748627 3.144761 4.990026 5.231009 4.547819 5.313312 0.000000 2.489283 4.611682 6.805036 6.362707 8.491580 9.073587 4.165956 3.013749 5.174717 3.215551 1.413685 5.279915 4.447146 5.880075 0.000000 2.399487 4.855027 7.248496 6.228489 8.603363 9.582882 4.798077 3.668441 6.073883 4.203366 1.411265 6.404317 5.616462 6.080711 2.463131 0.000000 3.757477 5.955304 8.158132 7.545474 9.729748 10.413263 5.577458 4.404651 6.571917 4.461223 2.432830 6.596298 5.657936 7.187879 1.412946 2.828845 0.000000 3.700463 6.143826 8.527925 7.431623 9.824753 10.855425 6.061338 4.874365 7.296709 5.215954 2.434286 7.521792 6.612633 7.350591 2.834589 1.412055 2.445458 0.000000 4.234431 6.617352 8.936612 8.025933 10.344226 11.238649 6.393017 5.176653 7.515959 5.327291 2.815866 7.610133 6.635411 7.841637 2.457249 2.453656 1.414626 1.415019 0.000000 6.240123 3.597338 1.374842 2.737731 1.381376 1.368159 4.386104 5.772496 4.308358 6.819236 7.498201 5.630187 6.758254 2.307271 8.034722 8.387172 9.350791 9.651690 10.092080 0.000000 5.861698 3.532989 2.734128 1.356683 1.364486 3.548298 4.830453 5.936369 5.393831 7.245032 6.966351 6.805713 7.620186 2.307005 7.670101 7.561695 8.837852 8.742440 9.328979 2.297945 0.000000 4.557660 2.759551 2.262026 4.263096 4.699140 3.823371 2.159481 3.427880 1.090724 3.931433 5.785922 2.193005 3.455600 2.876727 6.106112 6.955506 7.504155 8.205507 8.450545 3.464624 4.916795 0.000000 2.746729 4.577004 6.472152 6.827538 8.638570 8.643034 3.459727 2.168785 3.935041 1.094294 2.812865 3.443514 2.187120 5.907756 2.882970 3.802742 3.904528 4.624397 4.670957 7.841779 8.103627 5.025453 0.000000 2.145950 1.026682 3.270894 2.366748 4.590460 5.562467 2.068217 2.499795 3.387953 3.904406 3.317428 4.517677 4.729701 2.019946 4.165078 4.067430 5.418189 5.343341 5.919715 4.326528 3.716285 3.763092 4.571987 0.000000 5.316423 4.675455 4.783400 6.625265 7.213582 6.064000 3.437585 3.899337 2.167897 3.438406 6.249536 1.095300 2.177658 5.246333 6.283946 7.487087 7.563010 8.583379 8.622256 5.941988 7.408428 2.521406 4.351406 5.495457 0.000000 4.658398 5.347935 6.430982 7.629611 8.855603 8.180629 3.941011 3.424989 3.450745 2.174701 5.130488 2.184355 1.094812 6.397193 5.005488 6.255968 6.059455 7.123171 7.042011 7.756068 8.702944 4.365199 2.516686 5.800294 2.517043 0.000000 2.750816 4.371259 6.345930 6.238259 8.170568 8.528524 3.757501 2.774473 4.563117 2.855822 2.183082 4.594038 3.856393 5.588034 1.094227 3.452837 2.184748 3.928719 3.451137 7.591726 7.491346 5.469943 2.759888 4.149820 5.532425 4.417670 0.000000 2.583729 4.794399 7.141436 5.980266 8.359484 9.442458 4.889322 3.904305 6.196608 4.570917 2.166477 6.632946 5.948353 5.937210 3.443831 1.094075 3.922636 2.194226 3.454949 8.219649 7.281055 7.014030 4.278288 3.957185 7.714026 6.640423 4.341636 0.000000 4.651190 6.656451 8.728522 8.255996 10.336045 10.910463 6.204309 5.096874 7.062614 5.006206 3.424657 6.981974 6.040283 7.846572 2.169896 3.924429 1.095612 3.440145 2.180629 9.911547 9.507501 7.976178 4.456463 6.209668 7.868277 6.331358 2.506830 5.018163 0.000000 4.568851 6.955391 9.337055 8.072752 10.497003 11.652994 6.964514 5.806580 8.230593 6.166095 3.426117 8.482543 7.568280 8.111719 3.929986 2.171328 3.440171 1.095406 2.181230 10.413474 9.352082 9.121743 5.544597 6.094667 9.548342 8.060448 5.024094 2.525639 4.348699 0.000000 5.329049 7.688074 9.992494 9.027043 11.348740 12.280858 7.472173 6.253479 8.573080 6.332063 3.910830 8.620362 7.602564 8.890817 3.448009 3.445517 2.181223 2.182009 1.094964 11.129997 10.309688 9.510051 5.612644 6.976752 9.609249 7.931583 4.355071 4.363428 2.514302 2.515891 0.000000 6.502923 4.401654 3.828536 2.091225 2.094943 4.429624 5.762478 6.760064 6.431950 8.113230 7.506260 7.841121 8.589305 3.300572 8.248182 7.951531 9.323167 9.061120 9.699930 3.290512 1.094408 5.999457 8.909439 4.387122 8.478528 9.679606 8.164183 7.616508 10.013382 9.579401 10.632839 0.000000 8.253057 5.618679 3.264688 4.675573 2.504765 1.017047 6.244689 7.666002 5.857725 8.580001 9.517686 7.009086 8.291432 4.363919 9.986334 10.438990 11.305798 11.703108 12.106422 2.059747 3.852755 4.839071 9.643572 6.383849 7.042438 9.192697 9.457019 10.266170 11.801507 12.472857 13.138386 4.550678 0.000000 7.357723 4.854298 2.526781 4.697904 3.272380 1.016715 5.111553 6.529917 4.426820 7.249275 8.636561 5.426954 6.774349 3.879771 9.019316 9.683871 10.383424 10.960571 11.283442 2.069836 4.363830 3.347195 8.338477 5.784084 5.342596 7.603170 8.397475 9.595833 10.836648 11.805007 12.332856 5.319733 1.775288 0.000000 C15H13N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1933999999998 AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,21,11,7,8,20,14,6,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:34ONN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s1;s9;s10s12;s2s3s4;s11;s11;s15;s16;s17s18;s3s5s6;s4s5;s9;s10;s2;s12;s13;s15;s16;s17;s18;s19;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5735296 0.1547807 0.1276246 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= 11628 NPrTT= 60511 LenC2= 9845 LenP2D= 31565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -926.887079834979 -926.915788934479 -0.028709099500 -927.118085035860 -0.202296101381 -927.118555192989 -0.000470157130 -927.191953154572 -0.073397961583 -927.194132310048 -0.002179155475 -927.194678861550 -0.000546551502 -927.194739007697 -0.000060146147 -927.194746951948 -0.000007944251 -927.194685955496 0.000060996451 -927.194686096383 -0.000000140887 -927.194686312250 -0.000000215867 -927.194686483224 -0.000000170975 -927.194686501732 -0.000000018507 -927.194686502217 -0.000000000486 -927.194686502304 -0.000000000087 -927.194686502282 0.000000000022 -927.194686502 17 9.227893583078e+02 -5.144668993012e+03 1.802086342883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 7.13D+02 1.60D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.77D+02 2.84D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.90D-01 8.65D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.62D-04 3.29D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.85D-07 4.45D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.10D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.70D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.093 2.033 223.449 4.116 16.028 112.635 558.543 12.333 445.491 13.014 53.597 208.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3321.500S Fri Mar 2 04:05:18 2018 -18.81340 -14.04241 -14.02887 -14.00473 -13.99972 -13.99884 -10.01747 -10.01479 -9.97699 -9.97337 -9.96970 -9.96003 -9.91790 -9.91709 -9.91638 -9.91426 -9.91385 -9.91203 -9.90969 -9.90745 -9.90369 -0.99253 -0.95182 -0.89419 -0.85758 -0.81771 -0.79613 -0.78549 -0.77184 -0.70231 -0.68854 -0.68471 -0.66549 -0.61770 -0.61449 -0.58498 -0.56464 -0.55741 -0.53945 -0.52185 -0.51169 -0.49845 -0.48107 -0.45848 -0.44935 -0.44491 -0.42529 -0.41668 -0.41541 -0.40676 -0.40217 -0.39279 -0.38650 -0.38516 -0.37172 -0.36437 -0.34633 -0.33501 -0.33130 -0.32322 -0.32071 -0.30718 -0.30580 -0.30052 -0.29311 -0.26300 -0.23745 -0.23262 -0.22197 -0.21531 -0.21142 -0.20765 -0.18638 -0.06789 -0.05455 -0.04939 -0.04494 -0.03017 -0.01428 0.04534 0.06004 0.07147 0.08596 0.09038 0.10047 0.10652 0.10883 0.12498 0.12727 0.13305 0.13363 0.13824 0.14460 0.14619 0.15008 0.15132 0.16251 0.17930 0.18149 0.19073 0.19748 0.21054 0.21318 0.22377 0.23375 0.23875 0.24605 0.24871 0.25562 0.26487 0.26858 0.27376 0.27958 0.28314 0.28543 0.28950 0.30602 0.30853 0.31877 0.32297 0.32647 0.33738 0.33968 0.34190 0.34481 0.35435 0.35610 0.35922 0.36818 0.37170 0.37583 0.37974 0.38054 0.38647 0.39102 0.39882 0.40131 0.41100 0.41439 0.41776 0.42499 0.42666 0.43543 0.43803 0.44668 0.45715 0.46438 0.47491 0.49211 0.49555 0.49957 0.51260 0.52724 0.54485 0.56518 0.57540 0.58215 0.58870 0.59424 0.60343 0.61077 0.61271 0.61681 0.62122 0.63306 0.64671 0.65105 0.66161 0.66536 0.70015 0.70407 0.70991 0.71557 0.74363 0.76980 0.78908 0.79912 0.83290 0.84824 0.85705 0.88115 0.88887 0.89612 0.90529 0.91988 0.92525 0.93133 0.94450 0.97306 0.97636 0.98110 1.01826 1.03211 1.04162 1.05301 1.08359 1.11517 1.13488 1.14742 1.16290 1.18234 1.22156 1.23686 1.25055 1.28641 1.30133 1.32071 1.36629 1.38082 1.41321 1.46453 1.46879 1.50055 1.51032 1.80824 22.26451 22.30254 22.42296 22.44032 22.46749 22.51143 22.54649 22.55138 22.58713 22.62139 22.64612 22.66644 22.68637 22.75904 22.77534 31.44023 31.47392 31.50893 31.52140 31.54841 41.57006 1-A. Mulliken charges: 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 O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.356324 -0.397159 -0.148764 -0.101061 -0.083076 -0.582248 0.233616 0.161166 -0.298642 -0.327691 0.369039 -0.242947 -0.236749 0.094725 -0.359354 -0.387681 -0.204056 -0.194114 -0.250012 0.089519 -0.317433 0.306619 0.266297 0.370409 0.224885 0.229384 0.270771 0.259500 0.229809 0.231252 0.231463 0.247435 0.340262 0.331160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N N C C C C C C C C C C C C C C C -0.356324 -0.026750 -0.148764 -0.101061 -0.083076 0.089174 0.233616 0.161166 0.007976 -0.061395 0.369039 -0.018061 -0.007365 0.094725 -0.088583 -0.128182 0.025753 0.037139 -0.018549 0.089519 -0.069998 0.00000 -2.83035798e-01 9.73023868e-01 3.39360242e-01 3.18092805e+02 2.03283557e+00 2.23449047e+02 4.11624460e+00 1.60276249e+01 1.12635163e+02 -8.7473 -3.5251 -0.0003 0.0007 0.0010 7.2178 19.6700 33.6499 41.2922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1480 33.6087 41.2575 60.4823 75.0944 107.1171 153.7566 160.0358 191.7551 216.7815 225.2069 286.7324 301.1754 328.8818 396.2117 410.6871 414.1461 446.5868 450.7187 482.3069 503.7637 544.6578 556.2573 566.7024 568.3934 591.5606 604.4772 619.0777 671.8048 691.1674 702.2169 721.8010 743.0752 756.3270 769.3904 775.1747 779.2550 812.1284 835.0175 843.8778 869.9564 873.9256 908.7447 914.3642 945.5394 947.0500 963.5399 970.1530 986.6427 987.3195 988.7160 1020.1177 1033.1777 1064.1469 1078.5322 1103.8858 1156.1495 1169.7038 1170.1585 1176.7938 1188.1029 1202.1243 1248.2030 1261.3040 1298.1267 1308.8798 1323.7661 1377.2294 1386.5544 1406.8122 1441.5044 1444.3062 1457.8575 1471.4713 1483.4791 1488.9891 1523.3710 1553.0904 1595.6210 1596.5090 1608.7377 1612.4254 1623.2469 3132.7997 3136.0986 3142.1218 3151.8751 3158.0389 3159.7669 3166.3601 3169.2375 3175.6682 3192.9560 3488.7155 3553.2544 3712.6303 5.9226 4.4910 4.8995 5.3121 5.4685 5.1555 5.9150 6.3340 6.9404 6.1552 4.9578 6.9599 4.7791 5.0390 5.1231 2.9259 3.6955 2.7251 3.3285 3.2790 1.3076 4.0103 1.0435 8.1078 8.0752 6.5410 5.9358 6.5105 6.8327 2.3326 6.0561 4.9977 2.8744 1.2840 1.8756 5.2173 2.1643 2.7733 1.3101 4.9718 1.6307 3.4593 1.4083 10.5459 2.6296 1.3650 1.4473 1.3614 5.7398 1.3026 1.3157 2.1144 2.0870 2.6663 1.5037 2.4996 1.7666 1.0643 1.1014 1.3169 5.1934 3.0263 2.5013 3.2411 2.0128 1.3911 2.0450 2.5906 5.4380 3.0511 2.3299 2.6619 3.3984 2.3898 2.7746 2.5867 5.5920 2.8454 6.3627 4.7089 6.5229 3.3662 2.7585 1.0850 1.0860 1.0892 1.0915 1.0930 1.0932 1.0964 1.0982 1.1007 1.0949 1.0749 1.0444 1.1058 0.0013 0.0030 0.0049 0.0114 0.0182 0.0349 0.0824 0.0956 0.1504 0.1704 0.1481 0.3371 0.2554 0.3211 0.4739 0.2908 0.3734 0.3202 0.3984 0.4494 0.1955 0.7009 0.1902 1.5341 1.5371 1.3486 1.2779 1.4701 1.8169 0.6565 1.7595 1.5341 0.9351 0.4327 0.6542 1.8471 0.7743 1.0777 0.5382 2.0860 0.7271 1.5566 0.6852 5.1949 1.3852 0.7213 0.7917 0.7549 3.2921 0.7482 0.7578 1.2964 1.3126 1.7789 1.0306 1.7946 1.3913 0.8579 0.8886 1.0745 4.3193 2.5766 2.2961 3.0380 1.9984 1.4042 2.1114 2.8951 6.1598 3.5578 2.8524 3.2716 4.2555 3.0487 3.5976 3.3789 7.6459 4.0437 9.5444 7.0715 9.9463 5.1565 4.2825 6.2743 6.2930 6.3360 6.3888 6.4225 6.4305 6.4767 6.4989 6.5401 6.5770 7.7080 7.7691 8.9800 1.4881 0.7926 0.3003 0.6400 0.4136 0.2677 1.5549 1.8424 5.2862 1.3604 2.1048 3.6619 1.7572 12.8281 1.5118 0.8704 1.9889 23.6995 30.2852 15.9285 239.8445 2.2837 15.7925 4.1784 1.2277 16.9878 2.1121 0.1922 2.0657 22.9206 7.4302 3.5971 26.4135 95.5873 37.9674 4.3090 18.2810 104.0137 3.3555 52.2870 3.7239 9.7039 5.7730 20.6999 0.1534 5.7492 9.3397 0.2671 1.2475 1.7956 0.8989 14.8547 17.4915 12.0418 13.0518 16.5973 21.1236 2.4192 2.6609 49.8303 3.0279 404.8027 87.8858 42.2326 1.0063 8.6645 78.2886 23.2969 10.0547 72.3332 37.2048 257.3162 163.4089 260.2299 114.7371 26.2355 1080.4842 621.9145 33.1429 42.4901 31.2575 176.5573 266.7932 1.8492 1.2654 10.9472 26.0166 24.6461 25.7146 10.3024 13.4028 8.4707 12.7103 115.5391 113.0137 49.9447 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.09 -0.18 -0.03 0.04 -0.12 -0.05 -0.02 0.06 -0.06 0.01 -0.13 -0.08 -0.05 0.06 -0.07 -0.08 0.25 -0.02 0.04 -0.08 -0.01 0.07 -0.11 -0.01 0.03 -0.02 0.00 0.08 -0.08 0.03 0.02 -0.05 0.01 0.04 0.01 0.01 0.06 -0.02 -0.05 0.01 -0.06 0.10 0.02 -0.02 0.02 -0.04 0.03 0.16 -0.05 0.09 0.08 -0.11 0.14 0.15 -0.12 0.17 -0.07 -0.05 0.12 -0.08 -0.02 -0.07 -0.01 0.01 0.01 0.01 0.09 -0.10 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