Gaussian 09 GINC-KIMIK2075 CBGUSER 000024738 EM64L-G09RevD.01 28-Apr-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 213.5827999999999 0 1 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8294.inp" -scrdir="/scratch/" chk=000024738.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024738 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 14 14 14 15 7 10 21 10 12 11 12 23 10 15 12 15 8 9 16 9 17 18 19 20 13 14 22 24 25 26 27 28 29 1.7079 1.4587 1.4117 1.0142 1.3429 1.3413 1.4469 1.4152 1.0141 1.3428 1.3428 1.3412 1.3427 1.5033 1.5034 1.0858 1.5008 1.0829 1.0831 1.0831 1.0829 1.5229 1.5232 1.0971 1.095 1.0959 1.0958 1.0948 1.0952 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 11 11 12 10 12 2 2 2 8 9 7 7 9 9 17 7 7 8 8 19 2 2 3 4 4 4 13 13 14 3 3 4 11 11 11 24 24 25 11 11 11 27 27 28 1 1 5 2 2 2 3 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 21 21 12 12 23 23 15 15 8 9 16 16 16 17 18 17 18 18 19 20 19 20 20 3 5 5 13 14 22 14 22 22 4 6 6 24 25 26 25 26 26 27 28 29 28 29 29 5 6 6 123.8971 120.9511 115.1505 113.2394 124.5389 119.6047 115.7794 113.3688 113.2414 121.4684 121.5061 111.9686 117.1223 115.8135 117.6721 118.4166 117.894 117.6915 114.5209 118.4104 117.7872 117.6607 117.7687 114.5493 116.7287 116.6427 126.6286 109.2379 109.5085 110.1092 111.3629 107.3534 109.2437 116.5951 126.889 116.5159 110.8998 111.4487 110.8163 108.0415 107.9747 107.5095 111.696 110.7211 111.2904 107.5708 107.4312 107.9502 116.693 116.6742 126.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 21 21 21 7 7 21 21 12 12 10 10 12 12 12 23 23 23 11 11 23 23 15 15 10 10 15 15 12 12 2 2 16 16 2 2 16 16 17 17 18 18 4 4 4 14 14 14 22 22 22 4 4 4 13 13 13 22 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 12 12 11 11 11 11 11 11 12 12 12 12 10 10 15 15 12 12 15 15 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 9 16 8 9 16 3 5 3 5 2 5 4 6 13 14 22 13 14 22 3 6 3 6 2 3 1 6 3 4 1 5 17 18 17 18 19 20 19 20 19 20 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -84.2076 -155.8597 61.203 96.2178 24.5658 -118.3716 -0.037 179.968 179.5599 -0.4351 -179.9954 -0.001 -179.9946 -0.009 -158.9114 78.8833 -41.254 24.4191 -97.7862 142.0765 -0.0284 179.9845 176.7559 -3.2312 179.9925 -0.0019 179.8805 0.0154 0.02 -179.9944 -179.8886 -0.0235 141.396 -3.3459 -2.3393 -147.0812 3.3218 -141.6615 144.9415 -0.0419 -143.9105 -0.1919 0.0035 143.7221 178.781 -60.8074 58.875 -60.135 60.2767 179.959 59.4035 179.8152 -60.5025 -61.6622 178.4779 58.408 177.412 57.5522 -62.5177 59.0025 -60.8573 179.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6780 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.61D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00462 0.00907 0.01006 0.01127 0.01235 0.01496 0.01537 0.02049 0.02081 0.02135 0.02447 0.02451 0.02468 0.02592 0.03076 0.03135 0.03518 0.03994 0.04112 0.04701 0.05531 0.05650 0.05701 0.05734 0.06171 0.06608 0.10386 0.10491 0.10872 0.13936 0.15571 0.15990 0.15996 0.16000 0.16000 0.16010 0.16039 0.16052 0.16112 0.16994 0.17246 0.17952 0.18852 0.22043 0.22217 0.24966 0.25000 0.25016 0.25152 0.26088 0.27123 0.28345 0.28535 0.30050 0.30812 0.31278 0.33992 0.34138 0.34148 0.34201 0.34241 0.34273 0.34678 0.35378 0.35613 0.35634 0.35651 0.35998 0.36970 0.38093 0.43483 0.43724 0.45285 0.45376 0.51913 0.52478 0.55579 0.56627 0.56767 0.59780 RFO step: Lambda=-1.52377247D-06. 1 2 3 0.00243650 0.00000346 0.00000000 0.00000218 0.00000094 0.00000094 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 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 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 3.44554 2.72923 2.58668 1.93089 2.58398 2.59311 2.79924 2.57682 1.93208 2.62907 2.54081 2.63255 2.53817 2.90486 2.88874 2.06891 2.90727 2.06552 2.06575 2.06924 2.06518 2.91189 2.92443 2.08935 2.08534 2.09230 2.08710 2.08452 2.08923 2.08899 2.16457 2.10188 2.01448 1.99969 2.17444 2.09154 2.01641 1.97466 1.97704 2.09515 2.05666 1.99353 2.02964 2.05764 2.05439 2.04066 2.07508 2.05014 2.00858 2.05694 2.05732 2.04501 2.07668 1.99593 2.08131 2.01480 2.18706 1.89795 1.93916 1.86089 1.95985 1.91623 1.88714 2.07932 2.18122 2.02263 1.92074 1.93814 1.94247 1.87640 1.88932 1.89483 1.92190 1.92436 1.93479 1.89136 1.90016 1.89033 2.01797 2.01854 2.24668 -1.52321 -2.74383 1.01114 1.69405 0.47342 -2.05479 0.01896 -3.11892 3.08832 -0.04955 -3.13718 0.00030 3.13034 -0.00453 -2.74350 1.37408 -0.67835 0.44285 -1.72275 2.50800 0.02381 -3.12391 3.12238 -0.02534 3.14081 0.00319 3.14082 -0.00314 0.00463 -3.13043 3.13878 -0.00045 2.51597 0.01163 -0.00638 -2.51072 0.06124 -2.44902 2.56684 0.05658 -2.52907 -0.00672 0.02545 2.54780 3.10884 -1.09877 1.01438 -1.02108 1.05450 -3.11554 1.07893 -3.12868 -1.01553 -1.01361 -3.09981 1.09022 3.13957 1.05337 -1.03978 1.02279 -1.06340 3.12663 -0.00016 0.00007 -0.00009 0.00000 0.00000 -0.00010 -0.00016 -0.00002 0.00001 -0.00020 0.00015 -0.00029 0.00023 -0.00013 0.00005 0.00010 0.00002 0.00005 0.00005 0.00004 0.00007 0.00013 -0.00005 0.00002 0.00005 0.00009 0.00010 0.00009 0.00005 0.00011 -0.00010 0.00009 0.00001 0.00023 0.00001 0.00002 -0.00003 0.00007 0.00011 0.00000 0.00003 -0.00007 0.00005 0.00003 -0.00005 0.00005 -0.00002 0.00003 -0.00002 0.00006 0.00000 0.00003 0.00002 -0.00004 0.00012 0.00001 -0.00013 0.00004 0.00004 -0.00003 -0.00007 0.00000 0.00003 0.00015 -0.00012 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00002 0.00008 0.00008 -0.00015 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00005 -0.00002 -0.00014 0.00010 0.00001 0.00006 0.00014 -0.00009 -0.00005 -0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00121 -0.00005 -0.00019 0.00001 0.00018 0.00011 -0.00021 -0.00020 0.00003 -0.00031 0.00023 -0.00033 0.00025 -0.00010 0.00007 0.00008 0.00016 0.00007 0.00007 0.00005 0.00007 0.00023 0.00008 0.00005 0.00003 0.00007 0.00009 0.00008 0.00005 0.00008 -0.00018 0.00022 0.00001 -0.00018 -0.00008 0.00017 -0.00010 0.00024 0.00019 0.00033 0.00016 -0.00013 -0.00019 -0.00014 0.00011 0.00010 0.00010 0.00007 -0.00024 0.00029 -0.00017 0.00009 0.00002 -0.00011 -0.00008 0.00003 0.00005 0.00002 0.00018 -0.00006 -0.00008 -0.00005 -0.00002 -0.00008 0.00012 -0.00005 -0.00005 0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00022 0.00021 -0.00043 0.00069 0.00042 0.00064 -0.00031 -0.00058 -0.00036 -0.00077 -0.00041 0.00019 0.00055 0.00020 -0.00020 0.00063 0.00000 -0.00045 -0.00048 -0.00052 -0.00031 -0.00034 -0.00038 -0.00032 0.00025 -0.00045 0.00013 -0.00053 -0.00014 -0.00135 0.00079 0.00051 -0.00010 0.00118 -0.00096 -0.00017 -0.00005 -0.00014 -0.00001 0.00041 0.00042 0.00019 0.00020 0.00039 0.00035 0.00019 0.00015 -0.00041 -0.00038 -0.00039 -0.00021 -0.00018 -0.00019 -0.00032 -0.00029 -0.00030 -0.00050 -0.00058 -0.00057 -0.00060 -0.00068 -0.00068 -0.00048 -0.00056 -0.00056 0.00024 0.00033 0.00017 -0.00004 -0.00036 -0.00052 -0.00039 0.00036 -0.00005 -0.00033 0.00005 -0.00049 0.00018 -0.00058 -0.00007 0.00014 -0.00022 0.00004 0.00002 0.00000 0.00007 0.00013 -0.00037 -0.00005 0.00008 0.00013 0.00016 0.00015 0.00005 0.00020 -0.00033 0.00030 -0.00006 0.00090 0.00010 -0.00003 -0.00008 0.00011 0.00024 -0.00039 0.00039 -0.00071 0.00074 0.00040 -0.00045 0.00051 -0.00019 0.00011 -0.00003 0.00000 0.00048 0.00027 -0.00041 -0.00014 0.00046 0.00005 -0.00051 0.00028 0.00009 0.00017 -0.00036 -0.00040 0.00023 0.00056 -0.00055 -0.00003 0.00025 0.00031 -0.00016 -0.00005 -0.00003 -0.00034 0.00018 0.00034 0.00006 -0.00030 -0.00018 -0.00013 0.00008 0.00010 -0.00017 0.00088 0.00080 0.00054 0.00250 0.00241 0.00216 0.00115 0.00128 -0.00038 -0.00024 -0.00070 -0.00085 -0.00231 0.00179 0.00217 0.00237 0.00195 0.00255 0.00274 0.00232 0.00228 -0.00145 0.00192 -0.00181 -0.00057 -0.00043 -0.00080 0.00104 -0.00131 0.00266 0.00159 -0.00024 -0.00068 -0.00072 0.00016 0.00012 -0.00088 -0.00137 -0.00100 -0.00150 -0.00060 -0.00111 -0.00080 -0.00131 0.00104 0.00133 0.00101 0.00111 0.00140 0.00108 0.00089 0.00119 0.00086 0.00030 0.00034 0.00024 0.00013 0.00017 0.00006 0.00069 0.00073 0.00062 -0.00098 0.00028 -0.00002 -0.00003 -0.00018 -0.00041 -0.00060 0.00016 -0.00001 -0.00064 0.00029 -0.00082 0.00042 -0.00069 0.00000 0.00023 -0.00006 0.00010 0.00009 0.00005 0.00014 0.00036 -0.00029 0.00000 0.00011 0.00020 0.00025 0.00023 0.00010 0.00028 -0.00051 0.00052 -0.00005 0.00071 0.00002 0.00014 -0.00017 0.00035 0.00043 -0.00005 0.00056 -0.00084 0.00055 0.00026 -0.00034 0.00061 -0.00009 0.00018 -0.00027 0.00030 0.00031 0.00036 -0.00039 -0.00025 0.00038 0.00007 -0.00046 0.00031 0.00027 0.00010 -0.00044 -0.00044 0.00021 0.00048 -0.00043 -0.00008 0.00020 0.00035 -0.00016 -0.00002 -0.00002 -0.00036 0.00020 0.00038 0.00000 -0.00026 -0.00022 -0.00012 0.00030 0.00030 -0.00060 0.00157 0.00121 0.00118 0.00219 0.00183 0.00180 0.00038 0.00087 -0.00019 0.00030 -0.00050 -0.00104 -0.00168 0.00178 0.00173 0.00189 0.00143 0.00224 0.00240 0.00194 0.00196 -0.00119 0.00148 -0.00168 -0.00110 -0.00057 -0.00215 0.00182 -0.00079 0.00256 0.00278 -0.00120 -0.00085 -0.00076 0.00002 0.00010 -0.00047 -0.00096 -0.00081 -0.00130 -0.00021 -0.00076 -0.00061 -0.00116 0.00063 0.00095 0.00062 0.00089 0.00122 0.00089 0.00057 0.00090 0.00057 -0.00020 -0.00024 -0.00034 -0.00048 -0.00052 -0.00062 0.00021 0.00017 0.00006 3.44456 2.72951 2.58666 1.93086 2.58380 2.59270 2.79865 2.57698 1.93206 2.62843 2.54110 2.63173 2.53860 2.90417 2.88874 2.06913 2.90721 2.06562 2.06584 2.06929 2.06532 2.91225 2.92415 2.08935 2.08545 2.09250 2.08735 2.08475 2.08933 2.08927 2.16405 2.10240 2.01443 2.00041 2.17446 2.09168 2.01623 1.97501 1.97747 2.09509 2.05722 1.99269 2.03019 2.05790 2.05405 2.04127 2.07498 2.05032 2.00832 2.05724 2.05763 2.04537 2.07628 1.99568 2.08169 2.01488 2.18661 1.89826 1.93943 1.86100 1.95941 1.91579 1.88735 2.07980 2.18079 2.02256 1.92094 1.93849 1.94231 1.87638 1.88930 1.89447 1.92210 1.92474 1.93479 1.89110 1.89995 1.89022 2.01826 2.01884 2.24608 -1.52164 -2.74262 1.01232 1.69624 0.47525 -2.05299 0.01934 -3.11804 3.08813 -0.04925 -3.13767 -0.00074 3.12866 -0.00275 -2.74177 1.37597 -0.67692 0.44509 -1.72035 2.50994 0.02577 -3.12510 3.12385 -0.02702 3.13971 0.00261 3.13867 -0.00131 0.00384 -3.12787 3.14155 -0.00164 2.51512 0.01087 -0.00636 -2.51062 0.06077 -2.44998 2.56603 0.05528 -2.52928 -0.00748 0.02484 2.54664 3.10946 -1.09782 1.01500 -1.02018 1.05572 -3.11465 1.07950 -3.12778 -1.01496 -1.01381 -3.10005 1.08989 3.13909 1.05285 -1.04040 1.02300 -1.06324 3.12670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000070 0.009775 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091289e-06 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 14 14 14 15 7 10 21 10 12 11 12 23 10 15 12 15 8 9 16 9 17 18 19 20 13 14 22 24 25 26 27 28 29 1.8233 1.4442 1.3688 1.0218 1.3674 1.3722 1.4813 1.3636 1.0224 1.3912 1.3445 1.3931 1.3431 1.5372 1.5287 1.0948 1.5385 1.093 1.0931 1.095 1.0928 1.5409 1.5475 1.1056 1.1035 1.1072 1.1044 1.1031 1.1056 1.1054 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 7 7 10 10 11 11 12 10 12 2 2 2 8 9 7 7 9 9 17 7 7 8 8 19 2 2 3 4 4 4 13 13 14 3 3 4 11 11 11 24 24 25 11 11 11 27 27 28 1 1 5 2 2 2 3 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 21 21 12 12 23 23 15 15 8 9 16 16 16 17 18 17 18 18 19 20 19 20 20 3 5 5 13 14 22 14 22 22 4 6 6 24 25 26 25 26 26 27 28 29 28 29 29 5 6 6 124.0204 120.4288 115.4209 114.574 124.5864 119.8364 115.5318 113.1397 113.2763 120.0432 117.8381 114.2209 116.29 117.8943 117.7077 116.9214 118.8931 117.4644 115.0834 117.8542 117.8758 117.1703 118.9847 114.3584 119.2504 115.4397 125.3095 108.7446 111.1059 106.6213 112.2911 109.792 108.1252 119.136 124.9747 115.8882 110.05 111.047 111.2956 107.5099 108.2499 108.5659 110.117 110.2575 110.8555 108.367 108.8714 108.3081 115.6209 115.6538 128.7251 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 10 10 10 21 21 21 7 7 21 21 12 12 10 10 12 12 12 23 23 23 11 11 23 23 15 15 10 10 15 15 12 12 2 2 16 16 2 2 16 16 17 17 18 18 4 4 4 14 14 14 22 22 22 4 4 4 13 13 13 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 12 12 11 11 11 11 11 11 12 12 12 12 10 10 15 15 12 12 15 15 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 9 16 8 9 16 3 5 3 5 2 5 4 6 13 14 22 13 14 22 3 6 3 6 2 3 1 6 3 4 1 5 17 18 17 18 19 20 19 20 19 20 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -87.2732 -157.2101 57.9341 97.0619 27.125 -117.7308 1.0863 -178.7008 176.948 -2.8391 -179.747 0.0174 179.3551 -0.2597 -157.1911 78.7291 -38.8666 25.3734 -98.7064 143.6979 1.3642 -178.9867 178.899 -1.4519 179.955 0.1826 179.9558 -0.1798 0.2654 -179.3606 179.8387 -0.0256 144.1545 0.6664 -0.3658 -143.8538 3.5086 -140.3186 147.0689 3.2417 -144.9049 -0.3851 1.4582 145.978 178.1232 -62.955 58.1194 -58.5035 60.4182 -178.5073 61.8182 -179.26 -58.1856 -58.0758 -177.6061 62.4653 179.884 60.3537 -59.5749 58.6018 -60.9285 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 213.5827999999999 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947667 0.000000 4.388934 2.345531 0.000000 4.947419 4.690564 2.345486 0.000000 2.603930 2.344350 2.399557 4.092882 0.000000 2.603595 4.092811 2.399522 2.344446 2.399539 0.000000 6.305322 1.458746 2.829261 5.006945 3.715780 5.054033 0.000000 7.130294 2.584057 3.485951 5.377492 4.628353 5.727033 1.503291 0.000000 7.494052 2.584616 4.270676 6.409103 4.902373 6.452083 1.503385 1.500754 0.000000 3.820028 1.411715 1.342867 3.538397 1.342752 2.681097 2.533352 3.449598 3.866326 0.000000 6.299090 5.017865 2.835995 1.446895 5.056159 3.708780 4.906359 5.061825 6.191431 4.177155 0.000000 3.817337 3.535810 1.341284 1.415175 2.677707 1.341238 4.169075 4.746668 5.602497 2.241367 2.533392 0.000000 7.303154 6.470886 4.271943 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5.009929 7.041584 5.809738 7.278401 2.225008 2.222424 1.082871 4.727808 6.661108 6.349270 7.952686 6.477002 6.958735 2.481079 2.511911 3.100404 1.822135 0.000000 4.935174 1.014212 3.235730 5.552834 2.461113 4.615668 2.162956 3.207500 2.832381 2.058779 5.989760 4.298214 7.437132 6.140076 3.791086 2.880706 4.193654 3.308195 2.675529 3.715608 0.000000 6.504743 4.529443 2.613491 2.094883 4.938729 4.017593 4.241209 4.548692 5.525852 3.900888 1.097063 2.740926 2.125875 2.150583 4.891193 3.713827 4.252478 4.951058 6.399835 5.880483 5.520713 0.000000 4.946631 5.557490 3.239562 1.014126 4.624613 2.472435 5.981611 6.346022 7.387750 4.307305 2.138158 2.068695 2.556741 3.035836 3.801803 5.804332 6.382674 6.313694 7.985069 8.044535 6.360130 2.945803 0.000000 8.300197 6.960793 4.924078 3.379417 7.176012 5.705348 6.582659 6.611778 7.727555 6.258997 2.169810 4.635207 1.095039 2.776020 6.851287 6.034534 6.063109 6.933963 8.649097 7.972570 7.958400 2.464433 3.626837 0.000000 7.416652 7.126685 4.843193 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6.823838 5.103038 2.175625 3.586736 2.801300 1.095957 5.540511 5.781250 5.123586 5.237874 7.489765 7.414938 6.814880 3.072657 2.965717 3.170137 2.624842 3.801643 1.765942 1.772112 0.000000 0.4911001 0.4176993 0.2367669 -13.99754 -10.01947 -10.01190 -10.01044 -9.94775 -9.93895 -9.90956 -9.90195 -9.89169 -9.87768 -9.18835 -7.01376 -7.00084 -6.99883 -0.97741 -0.88870 -0.87819 -0.83619 -0.82378 -0.78493 -0.78013 -0.71069 -0.62936 -0.61813 -0.60759 -0.56678 -0.55002 -0.53920 -0.51376 -0.51111 -0.46901 -0.45154 -0.44455 -0.43024 -0.42673 -0.41137 -0.40190 -0.37111 -0.36535 -0.34968 -0.34500 -0.34247 -0.33113 -0.33037 -0.31493 -0.30876 -0.29964 -0.28558 -0.27787 -0.27250 -0.25629 -0.22226 -0.22086 -0.20772 -0.20379 -0.06234 -0.04181 0.03525 0.06525 0.07312 0.07870 0.08679 0.09252 0.09539 0.09932 0.10093 0.11749 0.12324 0.12493 0.14262 0.14860 0.16045 0.17333 0.18454 0.18811 0.18945 0.19823 0.20548 0.21063 0.22002 0.22638 0.23059 0.23717 0.24497 0.24753 0.25947 0.26999 0.27391 0.27797 0.28131 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0.73780 0.50681 0.92859 0.76366 0.92261 0.05049 0.02489 0.10475 1.17436 0.81428 0.78586 0.20845 0.88527 0.88705 0.79097 0.11521 0.07334 0.19130 1.17421 0.81428 0.72497 0.69491 0.88117 0.92450 0.92463 0.14746 0.23216 0.21078 1.17422 0.81428 0.72806 0.67222 0.93342 0.91623 0.87726 0.23384 0.20255 0.13958 1.17431 0.81422 0.77789 0.46482 0.90678 0.86479 0.81300 0.29087 0.01731 0.22163 0.52050 0.21597 0.51779 0.23821 0.51517 0.23672 0.51683 0.23689 0.51716 0.23942 0.49435 0.18460 0.51774 0.24139 0.49534 0.18459 0.51302 0.26048 0.51419 0.27738 0.51345 0.25094 0.51284 0.22684 0.51499 0.27840 0.51342 0.28041 0.9236 4.4754 0.3376 4.5821 -83.2373 -102.3430 -95.9882 -4.2808 0.3830 1.0250 10.6189 -8.4869 -2.1320 -4.2808 0.3830 1.0250 37.0261 94.5689 8.8864 9.6785 34.1216 5.5508 7.4351 16.5344 10.8461 3.6475 -2571.1940 -2963.8123 -256.0574 -87.6404 22.3582 -30.4096 -0.1111 -5.3021 -14.1425 -961.1030 -512.8042 -536.5890 12.1900 8.1877 -8.5379 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 0 213.5827999999999 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025093 0.000000 4.535933 2.360616 0.000000 5.027510 4.715493 2.358900 0.000000 2.693018 2.333515 2.450388 4.107353 0.000000 2.692384 4.109217 2.452584 2.336419 2.423081 0.000000 6.387501 1.444248 2.845088 5.074385 3.703526 5.089235 0.000000 7.245082 2.582975 3.543230 5.517452 4.642858 5.811805 1.537184 0.000000 7.523212 2.546484 4.307726 6.520604 4.848969 6.484427 1.528656 1.538462 0.000000 3.965684 1.368814 1.367383 3.565370 1.391245 2.741303 2.484275 3.434043 3.806764 0.000000 6.427957 5.098087 2.872778 1.481296 5.121430 3.745058 5.032636 5.256815 6.385808 4.237731 0.000000 3.967876 3.572138 1.372212 1.363592 2.744483 1.393083 4.214252 4.839923 5.667805 2.305064 2.519284 0.000000 7.402813 6.547878 4.307736 2.456749 6.431826 4.740843 6.449485 6.701412 7.801788 5.653003 1.540905 3.738276 0.000000 7.031663 5.309180 3.352254 2.498013 5.582690 4.459942 5.090456 4.854002 6.221041 4.619460 1.547544 3.259106 2.564823 0.000000 1.823302 3.521525 2.712632 3.521462 1.344539 1.343144 4.765908 5.612175 6.030743 2.283315 4.803647 2.285500 5.939479 5.397476 0.000000 6.736859 2.140529 2.875261 4.874026 4.135762 5.196217 1.094819 2.247745 2.258623 2.855318 4.666280 4.189837 5.948652 4.943943 5.052255 0.000000 8.032115 3.482124 3.951141 5.611383 5.473069 6.317994 2.262757 1.093024 2.277403 4.169696 5.061239 5.183274 6.395838 4.539691 6.317809 2.530355 0.000000 6.916799 2.768964 3.615218 5.503839 4.466538 5.617988 2.253784 1.093150 2.261216 3.427936 5.393466 4.776423 6.892366 4.803122 5.377897 3.129555 1.844654 0.000000 7.412076 2.733065 4.811886 7.104567 4.835975 6.744777 2.258305 2.259289 1.094994 4.046224 7.141065 6.116146 8.608228 6.943118 6.101363 3.156127 3.158757 2.542760 0.000000 8.455065 3.439369 5.077000 7.205440 5.769427 7.343090 2.256830 2.278292 1.092845 4.687178 6.917291 6.449114 8.240421 6.796426 6.941036 2.552411 2.596161 3.163518 1.838594 0.000000 4.976114 1.021785 3.256118 5.568751 2.428654 4.616073 2.150511 3.208645 2.764478 2.029401 6.068597 4.333933 7.506305 6.287950 3.759271 2.899007 4.209056 3.300366 2.573076 3.640706 0.000000 6.589540 4.544816 2.568693 2.086533 4.940466 4.008761 4.304162 4.674854 5.663465 3.884014 1.105635 2.672775 2.179580 2.163770 4.865250 3.770353 4.445033 5.017233 6.498729 6.087542 5.534257 0.000000 4.984205 5.572591 3.257529 1.022411 4.619544 2.435221 6.046051 6.494654 7.495241 4.331296 2.178660 2.026449 2.598676 3.122012 3.764054 5.864923 6.606856 6.411435 8.031442 8.205554 6.359784 2.956714 0.000000 8.414357 7.055221 4.961912 3.418501 7.240015 5.734998 6.737254 6.858352 7.984362 6.320231 2.181300 4.621165 1.103513 2.802708 6.876265 6.159599 6.383314 7.134512 8.872081 8.307636 8.049337 2.529605 3.675691 0.000000 7.511962 7.214373 4.895546 2.747246 6.853878 4.912460 7.228180 7.389068 8.572752 6.214569 2.196749 4.109539 1.107200 2.834710 6.198602 6.836922 7.117781 7.440643 9.317926 9.089133 8.148948 3.106355 2.529272 1.782932 0.000000 7.294384 6.726574 4.527026 2.710853 6.473793 4.742245 6.713085 7.190447 8.133693 5.793955 2.197805 3.882998 1.104448 3.528615 5.924885 6.112689 6.954354 7.465183 8.937890 8.534311 7.636916 2.525502 2.729337 1.789105 1.795660 0.000000 6.604129 4.476670 2.802098 2.742632 4.920988 4.216288 4.272590 3.912535 5.323749 3.906265 2.187677 3.024331 3.516587 1.103080 4.928217 4.318710 3.717720 3.748156 5.973146 5.986657 5.428146 2.489955 3.512470 3.810369 3.840145 4.363172 0.000000 8.081247 5.887123 4.135112 3.452482 6.475034 5.500165 5.407624 5.016478 6.400285 5.387440 2.191337 4.233557 2.823105 1.105571 6.401160 5.157671 4.467187 5.092085 7.219569 6.830008 6.890978 2.508621 4.077001 2.609500 3.197709 3.828725 1.790986 0.000000 7.143957 6.078023 4.055632 2.789288 6.044600 4.641047 6.006941 5.707042 7.115678 5.265256 2.198860 3.670411 2.826083 1.105446 5.672420 5.954683 5.449141 5.491811 7.754783 7.759236 7.009463 3.092476 3.084903 3.158425 2.646294 3.846581 1.796556 1.792238 0.000000 0.4651394 0.4123440 0.2294928 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6749 LenP2D= 22040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.82D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1083.89548127080 -1083.93531736764 -0.039836096835 -1084.20991815157 -0.274600783931 -1084.21644161984 -0.006523468277 -1084.23647993830 -0.020038318457 -1084.23896398773 -0.002484049427 -1084.23909550791 -0.000131520184 -1084.23912077230 -0.000025264387 -1084.23912448471 -0.000003712411 -1084.23906825293 0.000056231780 -1084.23906852192 -0.000000268988 -1084.23906837507 0.000000146848 -1084.23906863798 -0.000000262913 -1084.23906864515 -0.000000007165 -1084.23906864538 -0.000000000230 -1084.23906864544 -0.000000000062 -1084.23906864546 -0.000000000016 -1084.23906865 17 1.080871941542e+03 -4.728475795118e+03 1.472435755974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63390361e-01 1.76074643e+00 1.32833398e-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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009188099 -0.046219143 -0.005230130 -0.019731500 -0.002169588 -0.005370386 0.006026415 0.015440974 0.003003307 0.025419269 -0.039428713 0.004946499 0.003608456 -0.026820346 -0.002256685 -0.012050224 -0.026701968 -0.003900744 -0.018447063 -0.021475147 0.014623893 -0.010032457 0.013315050 -0.016417873 0.020116055 -0.005514227 0.003127150 0.058331719 0.036796718 0.007741817 0.000517248 0.009391694 -0.001688566 -0.048812442 0.060000673 0.001523381 -0.005863242 -0.000127957 0.004318389 0.005944693 0.008021205 -0.007362684 0.004532864 0.026027834 0.002843592 -0.004764980 0.004303068 0.003667271 -0.003677682 0.006484643 -0.000646420 -0.002248949 -0.003517882 -0.005585241 0.005908815 -0.004532925 -0.003159505 0.004177310 0.002417051 0.005701397 0.004952996 -0.004394688 0.000797129 0.006832734 -0.003450692 0.002124506 -0.005514792 -0.004290499 -0.000218571 0.000710359 0.005208308 -0.000141942 -0.005256304 0.000026461 -0.005786580 -0.001656541 -0.001981889 0.006073418 0.005343318 -0.003283000 0.000542259 0.000705809 0.007627153 0.000133177 -0.005883788 -0.001152169 -0.003401859 0.060000673 0.015654107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.25733392133 -1084.25740988330 -0.000075961972 -1084.25740919148 0.000000691824 -1084.25741077232 -0.000001580841 -1084.25735116359 0.000059608729 -1084.25735132605 -0.000000162461 -1084.25735126090 0.000000065153 -1084.25735147524 -0.000000214341 -1084.25735149264 -0.000000017400 -1084.25735149307 -0.000000000434 -1084.25735149313 -0.000000000058 -1084.25735149315 -0.000000000019 -1084.25735149 12 1.080077799470e+03 -4.696685684732e+03 1.457080906498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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-0.00195 0.04337 -0.08517 0.18634 -0.13392 -0.65323 -0.21221 -0.42244 -0.47064 0.00341 -0.04441 0.00323 -0.25355 0.03793 0.00227 0.08612 -0.06452 -0.19353 -0.06246 0.01682 0.05650 -0.19567 -0.03068 -0.23952 -0.07058 -0.24514 -0.26472 0.04605 0.14128 -0.44403 0.54113 -0.52274 0.06947 -0.13172 -1.44740 0.00457 -0.15267 0.23174 -1.24047 -0.26381 0.46379 0.42317 -0.20862 0.45177 -1.44070 0.62388 -0.61725 0.41279 -0.18274 -0.00557 0.10300 -0.30026 0.12619 0.02850 0.24181 0.07816 -0.19370 0.01339 -0.00060 0.00802 0.00020 0.00904 -0.00624 -0.00297 0.01559 -0.01482 -0.08781 0.01288 -0.00744 0.03105 -0.14214 0.00137 0.00511 -0.00190 -0.00551 0.00922 0.00197 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74385 1.22399 0.97493 1.00978 1.09566 0.90726 1.80322 1.78268 1.80134 0.22711 0.22885 0.22788 0.93133 0.66712 0.90009 0.95095 0.58409 0.96297 1.15909 0.83121 0.82429 0.69907 0.97202 0.97662 1.18534 0.12133 0.11513 0.45332 1.15963 0.83043 0.87750 0.72524 0.90700 1.11571 0.94425 -0.07904 0.29054 0.33081 1.15913 0.83114 0.82437 0.71689 0.97786 0.96695 1.17402 0.14563 0.08853 0.45777 1.15970 0.83038 0.88210 0.72740 1.03621 0.97865 0.93312 0.10610 0.06207 0.31158 1.15970 0.83038 0.88239 0.72564 1.10296 0.91010 0.93436 0.23401 -0.07632 0.31463 1.17422 0.81443 0.73884 0.46855 0.90492 0.79960 0.92570 0.07482 0.05541 0.15947 1.17426 0.81442 0.73780 0.58004 0.87450 0.91886 0.87695 0.14825 0.18916 0.13990 1.17422 0.81440 0.73120 0.60656 0.84054 0.93248 0.90781 0.08859 0.23771 0.19846 1.17441 0.81430 0.78704 0.22660 0.88035 0.87741 0.78328 0.02535 0.15006 0.18853 1.17438 0.81421 0.73651 0.53500 0.92673 0.73790 0.91433 0.05792 0.03021 0.09828 1.17442 0.81429 0.78683 0.22050 0.88102 0.87545 0.78324 0.09796 0.07347 0.19346 1.17424 0.81431 0.72366 0.70535 0.87215 0.92168 0.91861 0.14431 0.23137 0.20954 1.17426 0.81432 0.72672 0.68417 0.92912 0.90920 0.86848 0.22903 0.19786 0.14037 1.17442 0.81425 0.77009 0.50434 0.89803 0.82652 0.79739 0.28132 0.01280 0.21969 0.51566 0.21768 0.51317 0.24377 0.51096 0.24613 0.51189 0.24790 0.51267 0.24611 0.48843 0.17697 0.51350 0.24749 0.48932 0.18138 0.50937 0.26527 0.50931 0.28244 0.50952 0.25616 0.50883 0.23692 0.50999 0.28159 0.50944 0.28496 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.023107 -0.337422 -0.102071 -0.342306 -0.027299 -0.017849 -0.115948 -0.454135 -0.531981 0.092668 -0.025467 0.099350 -0.715232 -0.673534 -0.298852 0.266661 0.243065 0.242914 0.240207 0.241219 0.334598 0.239004 0.329306 0.225356 0.208253 0.234326 0.254249 0.208429 0.205597 0.00000 3.62123952e-01 2.25089605e+00 2.16208803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9204 5.7212 0.5495 5.8208 -80.7235 -106.1885 -96.3543 -6.0018 0.7952 0.5386 13.6986 -11.7664 -1.9322 -6.0018 0.7952 0.5386 31.1384 115.1896 9.4089 9.8458 35.9749 8.8834 6.3726 17.8254 11.0112 4.1473 -2678.1159 -3072.9741 -265.1157 -79.9073 30.6613 -31.5496 -3.8139 -8.6236 -10.6173 -989.2443 -535.9106 -549.0343 15.4739 7.0368 -3.6715 0 -1084.2573515 6.523E-9 1.373E-4 10.1845858,-8.7480478,-1.436538,-4.4621999,0.591191,0.4004077 C01 [X(C9H14Cl1N5)] 0.362124 2.2508961 0.2162088 @ 0.000037346 0.000165085 -0.000065499 -0.000050189 -0.000153490 -0.000000089 -0.000153548 -0.000349803 0.000037206 0.000002732 0.000127910 0.000109952 0.000073911 0.000368879 -0.000041799 0.000041233 0.000507311 -0.000019462 0.000087492 0.000260861 -0.000177781 -0.000034885 -0.000214169 0.000121090 -0.000047304 -0.000056265 -0.000031838 0.000244180 0.000037222 -0.000084412 0.000119334 -0.000301355 -0.000149250 -0.000095694 0.000015783 -0.000136276 0.000035196 0.000124259 -0.000029098 -0.000086098 0.000028145 0.000215775 -0.000066428 -0.000580431 0.000298010 -0.000071883 -0.000056427 0.000114929 -0.000033758 0.000046498 0.000008694 -0.000007941 0.000043188 -0.000081272 0.000068626 -0.000012350 0.000019927 0.000059366 0.000061215 0.000002279 -0.000031169 -0.000030431 0.000026444 0.000005746 0.000000659 0.000020456 0.000005102 -0.000027648 -0.000050019 -0.000010606 0.000055027 0.000000204 -0.000092508 -0.000018626 -0.000023725 -0.000029310 -0.000048482 0.000079896 0.000083562 -0.000020681 -0.000046394 0.000019883 0.000050154 -0.000031806 -0.000072387 -0.000022039 -0.000086144 213.5827999999999 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000024738 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.5827999999999 0 1 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10730.inp" -scrdir="/scratch/" chk=000024738-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 000024738 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000517 0.000152 0.100544 0.032105 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.495258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.2696418847 186 428 186 60 60 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 29 29 29 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 0 213.5827999999999 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025093 0.000000 4.535933 2.360615 0.000000 5.027510 4.715493 2.358900 0.000000 2.693018 2.333514 2.450387 4.107353 0.000000 2.692385 4.109216 2.452584 2.336419 2.423081 0.000000 6.387501 1.444248 2.845088 5.074385 3.703526 5.089236 0.000000 7.245082 2.582974 3.543229 5.517452 4.642857 5.811804 1.537183 0.000000 7.523212 2.546484 4.307726 6.520604 4.848968 6.484427 1.528656 1.538462 0.000000 3.965684 1.368814 1.367382 3.565370 1.391245 2.741304 2.484275 3.434043 3.806764 0.000000 6.427958 5.098087 2.872779 1.481297 5.121430 3.745057 5.032636 5.256815 6.385808 4.237732 0.000000 3.967875 3.572137 1.372213 1.363592 2.744483 1.393082 4.214252 4.839924 5.667806 2.305065 2.519285 0.000000 7.402812 6.547877 4.307736 2.456749 6.431826 4.740842 6.449485 6.701412 7.801788 5.653003 1.540905 3.738276 0.000000 7.031663 5.309179 3.352254 2.498013 5.582689 4.459941 5.090456 4.854002 6.221041 4.619460 1.547545 3.259106 2.564824 0.000000 1.823302 3.521524 2.712632 3.521462 1.344539 1.343145 4.765908 5.612174 6.030743 2.283315 4.803647 2.285500 5.939479 5.397476 0.000000 6.736859 2.140529 2.875261 4.874026 4.135762 5.196217 1.094819 2.247745 2.258623 2.855317 4.666281 4.189837 5.948652 4.943943 5.052255 0.000000 8.032115 3.482123 3.951141 5.611383 5.473068 6.317994 2.262756 1.093024 2.277403 4.169696 5.061239 5.183275 6.395838 4.539691 6.317809 2.530354 0.000000 6.916799 2.768964 3.615217 5.503839 4.466538 5.617988 2.253784 1.093150 2.261216 3.427936 5.393467 4.776423 6.892366 4.803122 5.377897 3.129555 1.844655 0.000000 7.412076 2.733066 4.811886 7.104568 4.835975 6.744777 2.258305 2.259289 1.094994 4.046224 7.141065 6.116147 8.608228 6.943118 6.101363 3.156127 3.158757 2.542759 0.000000 8.455065 3.439370 5.077000 7.205440 5.769426 7.343090 2.256830 2.278292 1.092845 4.687178 6.917292 6.449115 8.240421 6.796426 6.941036 2.552411 2.596161 3.163519 1.838594 0.000000 4.976113 1.021786 3.256117 5.568751 2.428653 4.616073 2.150512 3.208645 2.764478 2.029401 6.068597 4.333933 7.506305 6.287950 3.759270 2.899007 4.209056 3.300366 2.573076 3.640706 0.000000 6.589540 4.544816 2.568694 2.086533 4.940467 4.008760 4.304162 4.674854 5.663466 3.884014 1.105635 2.672775 2.179580 2.163770 4.865250 3.770354 4.445033 5.017233 6.498730 6.087543 5.534257 0.000000 4.984205 5.572591 3.257530 1.022411 4.619545 2.435221 6.046052 6.494654 7.495242 4.331297 2.178660 2.026450 2.598675 3.122012 3.764055 5.864923 6.606856 6.411435 8.031443 8.205554 6.359784 2.956714 0.000000 8.414356 7.055220 4.961912 3.418501 7.240014 5.734997 6.737254 6.858351 7.984362 6.320231 2.181299 4.621165 1.103513 2.802708 6.876265 6.159599 6.383313 7.134512 8.872081 8.307635 8.049336 2.529604 3.675691 0.000000 7.511962 7.214372 4.895546 2.747245 6.853877 4.912459 7.228180 7.389068 8.572752 6.214569 2.196749 4.109539 1.107200 2.834710 6.198602 6.836922 7.117781 7.440643 9.317925 9.089133 8.148947 3.106354 2.529271 1.782932 0.000000 7.294384 6.726574 4.527026 2.710853 6.473793 4.742245 6.713085 7.190447 8.133693 5.793955 2.197805 3.882998 1.104448 3.528616 5.924886 6.112690 6.954354 7.465183 8.937890 8.534311 7.636915 2.525502 2.729337 1.789105 1.795660 0.000000 6.604129 4.476669 2.802097 2.742631 4.920987 4.216287 4.272589 3.912535 5.323749 3.906264 2.187677 3.024331 3.516587 1.103080 4.928217 4.318710 3.717720 3.748155 5.973145 5.986657 5.428146 2.489955 3.512471 3.810369 3.840145 4.363172 0.000000 8.081247 5.887123 4.135112 3.452481 6.475033 5.500165 5.407623 5.016477 6.400284 5.387440 2.191337 4.233557 2.823105 1.105571 6.401160 5.157670 4.467187 5.092085 7.219569 6.830008 6.890977 2.508620 4.077001 2.609500 3.197709 3.828725 1.790986 0.000000 7.143957 6.078022 4.055632 2.789288 6.044600 4.641046 6.006941 5.707042 7.115678 5.265256 2.198860 3.670411 2.826084 1.105446 5.672420 5.954684 5.449142 5.491812 7.754783 7.759237 7.009463 3.092477 3.084903 3.158425 2.646294 3.846581 1.796556 1.792239 0.000000 C9H14ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:13,14,8,9,11,7,15,12,10,1,4,2,6,5,3/E:(1,2)(3,4)/CRV:7.3,8.3,9.3,13.2,14.2,15.2/rA:29ClNN2NN2N2CCCC3CC3CCC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s5;s4;s3s4s6;s11;s11;s1s5s6;s7;s8;s8;s9;s9;s2;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651394 0.4123441 0.2294928 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= 7503 NPrTT= 37484 LenC2= 6749 LenP2D= 22040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.82D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1083.94389290187 -1083.96696866988 -0.023075768011 -1084.22630766027 -0.259338990391 -1084.23694548461 -0.010637824338 -1084.25493618267 -0.017990698057 -1084.25721422975 -0.002278047083 -1084.25732267413 -0.000108444376 -1084.25734449379 -0.000021819665 -1084.25735045930 -0.000005965513 -1084.25736901200 -0.000018552695 -1084.25736937190 -0.000000359906 -1084.25736926617 0.000000105733 -1084.25736944874 -0.000000182570 -1084.25736946185 -0.000000013110 -1084.25736946278 -0.000000000926 -1084.25736946287 -0.000000000090 -1084.25736946287 0.000000000002 -1084.25736946 17 1.080077651051e+03 -4.696685172464e+03 1.457080510066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 3.20D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 1.54D+02 3.38D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 6.14D-01 1.61D-01. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 8.15D-04 5.00D-03. 55 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 2.09D-07 5.20D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 1.75D-11 4.17D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 4.79D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.404 0.673 176.375 1.955 2.438 87.277 307.988 -0.365 317.539 9.899 10.891 138.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.500S 2017-04-28T12:46:46.000+02:00 -100.69149 -14.03746 -14.03252 -14.00473 -14.00464 -14.00227 -10.01719 -10.01630 -10.01623 -9.95509 -9.95133 -9.91786 -9.91076 -9.90116 -9.88937 -9.17056 -6.99641 -6.98312 -6.98167 -0.95959 -0.89734 -0.87416 -0.82637 -0.81233 -0.77442 -0.75110 -0.71537 -0.63163 -0.61889 -0.60447 -0.57091 -0.55372 -0.53674 -0.51947 -0.50418 -0.46942 -0.45165 -0.44475 -0.42802 -0.41979 -0.40722 -0.39035 -0.37644 -0.36796 -0.35316 -0.34528 -0.34074 -0.33524 -0.33072 -0.31431 -0.31197 -0.30417 -0.28205 -0.27889 -0.25945 -0.24867 -0.22027 -0.21898 -0.21538 -0.20655 -0.05730 -0.04695 -0.00376 0.05259 0.06468 0.06891 0.07859 0.08634 0.09006 0.09239 0.09919 0.11111 0.11285 0.11733 0.12788 0.14310 0.14887 0.16476 0.17435 0.17589 0.17856 0.19365 0.19393 0.20252 0.21290 0.21489 0.22911 0.23627 0.24229 0.24995 0.26125 0.26309 0.27264 0.27492 0.27946 0.28148 0.28613 0.29384 0.31216 0.31599 0.32784 0.33078 0.33556 0.34526 0.34901 0.36126 0.36623 0.38330 0.38759 0.40308 0.41116 0.41589 0.42882 0.42978 0.44203 0.45527 0.48053 0.48514 0.50257 0.54127 0.54935 0.57143 0.59100 0.59687 0.60329 0.64223 0.64966 0.66442 0.69402 0.71044 0.72003 0.72882 0.74074 0.76910 0.77965 0.79441 0.81903 0.82745 0.84881 0.85516 0.88250 0.90729 0.93679 0.95772 0.96704 1.00500 1.01626 1.03218 1.04928 1.05768 1.07295 1.09563 1.10476 1.11755 1.12629 1.13881 1.15016 1.21933 1.23449 1.24833 1.26546 1.30202 1.34979 1.38342 1.42496 1.49901 1.54615 5.88813 5.91024 5.91889 8.83926 22.38976 22.42951 22.44456 22.45325 22.50602 22.57919 22.60397 22.62435 22.63118 31.46464 31.47848 31.50806 31.54468 31.55596 217.74360 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.023173 -0.337386 -0.102148 -0.342382 -0.027242 -0.017839 -0.116165 -0.454158 -0.531935 0.092603 -0.025529 0.099527 -0.715362 -0.673406 -0.298721 0.266709 0.243063 0.242948 0.240193 0.241215 0.334598 0.239050 0.329321 0.225389 0.208288 0.234362 0.254226 0.208390 0.205567 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 Cl N N N N N C C C C C C C C C -0.023173 -0.002788 -0.102148 -0.013062 -0.027242 -0.017839 0.150544 0.031853 -0.050527 0.092603 0.213520 0.099527 -0.047324 -0.005223 -0.298721 0.00000 -2.28151268e+00 6.47118071e-02 -1.87957072e-01 1.84404086e+02 6.73166949e-01 1.76375495e+02 1.95542857e+00 2.43811085e+00 8.72771207e+01 -8.5516 -5.4805 -2.0416 0.0017 0.0021 0.0030 29.6419 41.2200 55.3962 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 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 29.6256 41.1330 55.3807 64.5783 76.1485 129.9092 172.7368 179.5660 182.0856 212.4659 218.0127 248.8616 289.4859 313.9869 339.9399 387.0808 408.7158 444.6124 479.8441 519.1747 564.5810 576.3933 638.8195 645.5682 676.9125 703.6231 754.3312 790.4256 801.7340 821.1331 835.5902 860.9065 895.2365 922.1939 925.6210 946.3366 966.5528 1001.4143 1041.9032 1061.1950 1066.9878 1097.9368 1138.0941 1148.5545 1162.0119 1172.3227 1180.7084 1211.2762 1215.8555 1248.4294 1303.2464 1337.6254 1349.5692 1373.3961 1377.6715 1385.2913 1397.1136 1434.8564 1462.9077 1464.4438 1468.9570 1472.4015 1481.4046 1487.8850 1510.9683 1534.1875 1587.2754 2979.9358 2983.4525 3022.3754 3073.6429 3083.1372 3095.7847 3097.9108 3099.1186 3110.4929 3123.8605 3201.3905 3222.6451 3549.2389 3553.1129 2.8531 2.6449 3.9710 5.7161 3.0643 4.3232 10.0977 7.6229 5.2505 1.0475 4.6860 1.1332 4.3200 2.8492 3.8237 3.5114 4.2192 3.2290 3.5659 3.9540 1.1914 1.1189 7.6587 7.8378 5.0120 11.1116 1.3024 11.2076 2.3299 1.5417 2.4020 4.4655 6.0868 1.3050 2.6447 1.4735 2.2081 2.1049 1.2418 1.2660 4.7845 1.2713 2.1732 2.7303 1.3917 2.4973 2.2474 3.5119 3.5717 1.7074 1.5994 1.7637 1.4734 1.9748 1.2127 2.1716 1.2376 1.0956 1.0695 1.3472 1.1090 1.5903 1.2116 1.0591 2.8467 11.0139 7.5871 1.0371 1.0363 1.0848 1.0989 1.0991 1.0999 1.0999 1.0537 1.0606 1.0908 1.1167 1.1155 1.0769 1.0770 0.0015 0.0026 0.0072 0.0140 0.0105 0.0430 0.1775 0.1448 0.1026 0.0279 0.1312 0.0413 0.2133 0.1655 0.2603 0.3100 0.4153 0.3761 0.4837 0.6279 0.2237 0.2190 1.8415 1.9246 1.3531 3.2412 0.4366 4.1256 0.8824 0.6125 0.9881 1.9500 2.8742 0.6539 1.3351 0.7775 1.2154 1.2437 0.7943 0.8400 3.2093 0.9029 1.6584 2.1221 1.1072 2.0222 1.8459 3.0359 3.1109 1.5679 1.6005 1.8593 1.5811 2.1947 1.3561 2.4554 1.4233 1.3289 1.3485 1.7022 1.4100 2.0313 1.5666 1.3814 3.8291 15.2738 11.2624 5.4262 5.4345 5.8386 6.1165 6.1554 6.2106 6.2193 5.9625 6.0457 6.2714 6.7431 6.8259 7.9931 8.0108 0.0047 0.0127 0.0280 0.9294 0.2230 0.1491 1.3094 0.1837 4.4344 0.0333 0.8395 0.0811 10.8202 1.0331 6.5875 4.7515 2.3140 0.1593 4.6044 3.4644 152.6247 20.7154 3.2039 18.6914 8.9664 0.0793 1.0150 31.9017 36.4043 11.8610 10.8247 9.7268 44.4079 6.6081 15.1795 1.8557 10.8568 16.2196 29.9194 10.3221 1.3274 3.0246 14.7796 95.1192 1.3024 23.3705 104.1069 14.8629 31.6498 7.9606 66.8113 258.2124 38.6216 58.1738 21.8466 96.8787 37.3377 6.3217 9.1477 30.5053 34.9863 123.4038 38.3741 9.3234 72.0831 1476.9297 351.2145 23.4685 32.0392 2.8129 9.5455 56.5638 24.0622 38.5115 14.4738 5.7438 13.8664 3.3362 22.2349 83.2069 54.7628 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.01 0.02 -0.02 -0.03 0.01 -0.02 -0.04 -0.01 -0.02 0.00 0.02 -0.01 -0.01 0.00 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