Gaussian 09 GINC-KIMIK2027 CBGUSER 000236696 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28056.inp" -scrdir="/scratch/" chk=000236696.chk nprocshared=4 mem=7GB #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 000236696 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 14 14 12 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 1 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 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 2 2 0 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 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 (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 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 3 7 19 4 7 4 5 6 8 9 10 11 12 13 20 14 21 15 22 16 23 24 25 26 17 27 17 28 18 29 18 30 31 32 1.4104 1.4134 1.0021 1.4023 1.3537 1.4012 1.4618 1.4672 1.4037 1.4037 1.4033 1.4033 1.4763 1.3973 1.089 1.3973 1.089 1.3974 1.0883 1.3974 1.0883 1.0997 1.0997 1.1066 1.3988 1.0889 1.3988 1.0889 1.3988 1.0883 1.3988 1.0883 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 1 1 4 2 2 3 3 3 8 4 4 10 1 1 2 5 5 13 5 5 14 6 6 15 6 6 16 7 7 7 24 24 25 8 8 17 9 9 17 10 10 18 11 11 18 13 13 14 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 7 4 5 5 3 6 6 8 9 9 10 11 11 2 12 12 13 20 20 14 21 21 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 17 28 28 18 29 29 18 30 30 14 31 31 16 32 32 106.9794 125.1482 127.8724 106.6814 106.0724 122.4958 131.4318 109.9733 121.9656 128.0611 119.9449 119.9452 120.1082 119.9225 119.922 120.1551 110.2935 122.7237 126.9828 119.7554 119.8839 120.3582 119.7553 119.8839 120.3582 119.722 119.8564 120.4198 119.7221 119.8564 120.4197 112.1345 112.1245 110.2334 108.4024 106.8364 106.8317 120.1719 119.8527 119.9749 120.1719 119.853 119.9746 120.1999 119.8277 119.9721 120.1999 119.8277 119.9721 120.0366 119.9815 119.9813 119.9994 120.0001 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 7 7 19 19 3 3 19 19 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 1 2 2 2 5 5 20 20 5 5 21 21 6 6 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 5 4 5 2 12 2 12 3 6 1 12 2 6 2 6 8 9 8 9 10 11 10 11 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 14 31 14 31 13 31 13 31 16 32 16 32 15 32 15 32 -0.0007 -179.9993 179.9979 -0.0007 -0.0019 -179.9946 179.9995 0.0069 -0.0042 179.9977 0.0038 179.996 0.003 -179.999 -179.9985 -0.0006 -90.2747 90.1936 89.7271 -89.8046 -90.1091 90.1225 89.8931 -89.8753 -179.767 -0.3472 -0.2361 179.1837 179.7671 0.3478 0.2362 -179.1832 -179.3462 1.1458 0.4216 -179.0864 179.3462 -1.1459 -0.4216 179.0862 -60.996 61.2302 -179.889 119.0126 -118.7611 0.1196 0.0345 179.7771 -179.3825 0.3601 -0.0346 -179.777 179.3819 -0.3604 -0.1072 -179.9362 179.398 -0.431 0.1072 179.9362 -179.3978 0.4311 0.1668 179.8898 -179.5755 0.1474 -0.1667 -179.8897 179.5753 -0.1476 -0.2062 179.9943 179.6226 -0.1769 0.2062 -179.9943 -179.6225 0.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8500 LenP2D= 28050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01079 0.01200 0.01271 0.01404 0.01534 0.01586 0.01603 0.01790 0.01801 0.01807 0.01930 0.02041 0.02055 0.02078 0.02080 0.02085 0.02086 0.02103 0.02103 0.02104 0.02105 0.02110 0.02111 0.02114 0.02115 0.02116 0.02116 0.07204 0.07652 0.12928 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16155 0.19158 0.22000 0.22000 0.22000 0.22017 0.23485 0.23597 0.24885 0.24997 0.25000 0.25001 0.25033 0.29822 0.32932 0.33715 0.33721 0.34926 0.34940 0.34943 0.34950 0.34979 0.35008 0.35011 0.35013 0.35067 0.35081 0.35456 0.36110 0.37048 0.38653 0.41423 0.41583 0.41631 0.41635 0.41669 0.43932 0.45219 0.45264 0.45467 0.45591 0.45873 0.45877 0.46050 0.46623 0.48269 0.51585 0.52763 RFO step: Lambda=-1.65266148D-06. 1 2 3 0.00165969 0.00000116 0.00000000 0.00000065 0.00000008 0.00000008 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 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 D77 D78 2.65995 2.63389 1.92774 2.67082 2.54892 2.65176 2.80770 2.81334 2.68422 2.68423 2.68085 2.68085 2.83290 2.66935 2.07127 2.66935 2.07128 2.66972 2.07127 2.66972 2.07128 2.09101 2.09103 2.08034 2.67247 2.07066 2.67247 2.07066 2.67227 2.07126 2.67227 2.07126 2.07085 2.07139 1.89538 2.17608 2.21172 1.85618 1.82952 2.13615 2.31751 1.92123 2.12845 2.23351 2.10544 2.10544 2.07231 2.10578 2.10581 2.07150 1.92247 2.15909 2.20162 2.10596 2.07977 2.09741 2.10596 2.07978 2.09739 2.10719 2.07953 2.09645 2.10719 2.07953 2.09645 1.95773 1.95774 1.89040 1.88089 1.88742 1.88732 2.09640 2.09145 2.09532 2.09640 2.09145 2.09532 2.09638 2.09174 2.09507 2.09638 2.09174 2.09507 2.08933 2.09692 2.09692 2.08773 2.09773 2.09773 -0.00006 -3.14155 -3.14151 0.00018 0.00017 -3.14133 -3.14157 0.00011 0.00018 3.14158 -0.00021 3.14129 -0.00007 -3.14146 3.14141 0.00002 -1.57233 1.56939 1.56939 -1.57207 -1.56250 1.56338 1.57886 -1.57844 3.13869 -0.01389 -0.00303 3.12757 -3.13868 0.01396 0.00304 -3.12751 3.13114 -0.00321 0.00496 -3.12939 -3.13114 0.00319 -0.00495 3.12937 -1.05807 1.06175 -3.13981 2.08363 -2.07974 0.00188 0.00003 3.13598 -3.13046 0.00549 -0.00006 -3.13597 3.13038 -0.00553 -0.00175 -3.14142 3.13253 -0.00714 0.00174 3.14141 -3.13251 0.00715 0.00300 3.13830 -3.13294 0.00236 -0.00299 -3.13828 3.13291 -0.00238 -0.00155 -3.14107 3.13811 -0.00141 0.00155 3.14107 -3.13811 0.00141 0.00031 -0.00001 -0.00012 0.00013 0.00028 -0.00015 0.00004 -0.00006 0.00009 0.00009 0.00006 0.00006 0.00002 0.00019 -0.00007 0.00019 -0.00007 0.00018 -0.00008 0.00018 -0.00008 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00005 -0.00011 0.00005 -0.00011 -0.00009 -0.00014 0.00023 0.00017 -0.00015 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00036 -0.00033 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00001 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 0.00024 -0.00060 -0.00010 0.00029 0.00021 -0.00011 -0.00017 -0.00023 -0.00011 -0.00010 -0.00010 -0.00010 0.00044 -0.00016 0.00002 -0.00016 0.00002 -0.00018 0.00003 -0.00018 0.00003 -0.00005 -0.00005 -0.00008 -0.00010 -0.00004 -0.00010 -0.00004 -0.00008 -0.00004 -0.00008 -0.00004 -0.00003 -0.00003 0.00039 -0.00012 -0.00027 0.00003 -0.00022 -0.00024 0.00046 -0.00003 -0.00003 0.00006 0.00004 0.00004 -0.00008 0.00004 0.00005 -0.00010 -0.00017 0.00075 -0.00058 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 -0.00020 -0.00020 -0.00039 -0.00007 0.00046 0.00046 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00017 0.00007 -0.00017 0.00018 -0.00014 0.00017 -0.00016 -0.00034 -0.00033 -0.00010 -0.00009 0.00034 0.00033 0.00010 0.00010 -0.00043 -0.00050 -0.00012 -0.00018 0.00043 0.00050 0.00012 0.00018 0.00019 -0.00019 0.00000 0.00017 -0.00021 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00009 0.00009 -0.00003 -0.00002 -0.00009 -0.00009 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00009 0.00007 0.00009 -0.00007 -0.00009 -0.00007 -0.00009 0.00059 -0.00002 -0.00015 0.00015 0.00060 -0.00024 0.00012 -0.00012 0.00027 0.00027 0.00021 0.00020 -0.00005 0.00046 -0.00020 0.00046 -0.00020 0.00046 -0.00022 0.00046 -0.00021 -0.00008 -0.00008 -0.00016 0.00008 -0.00001 0.00008 -0.00001 0.00006 -0.00002 0.00006 -0.00002 -0.00006 -0.00008 -0.00011 -0.00052 0.00063 -0.00068 -0.00028 -0.00069 0.00097 0.00070 -0.00066 -0.00004 0.00009 0.00008 -0.00017 0.00003 0.00003 -0.00005 0.00037 0.00122 -0.00159 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00030 0.00027 -0.00064 0.00021 -0.00008 -0.00008 0.00008 0.00012 -0.00019 0.00007 0.00012 -0.00019 0.00013 0.00006 -0.00019 0.00013 0.00006 -0.00019 -0.00008 0.00004 0.00004 -0.00012 0.00006 0.00006 0.00015 0.00021 -0.00003 0.00003 -0.00047 -0.00021 -0.00029 -0.00002 -0.00048 -0.00036 0.00058 0.00031 0.00020 0.00007 0.00013 0.00000 -0.00063 -0.00042 -0.00055 -0.00034 -0.00028 0.00040 -0.00013 0.00055 0.00023 0.00007 0.00002 -0.00014 -0.00022 -0.00005 -0.00001 0.00016 0.00069 0.00066 0.00002 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0.00009 0.00005 -0.00013 0.00014 -0.00003 -0.00011 0.00014 -0.00003 -0.00011 -0.00012 0.00006 0.00006 -0.00018 0.00009 0.00009 0.00015 0.00020 -0.00002 0.00004 -0.00044 -0.00019 -0.00027 -0.00003 -0.00045 -0.00034 0.00054 0.00029 0.00018 0.00007 0.00011 0.00000 -0.00056 -0.00059 -0.00048 -0.00051 -0.00009 0.00026 0.00003 0.00039 -0.00011 -0.00026 -0.00008 -0.00023 0.00012 0.00028 0.00009 0.00026 0.00026 0.00016 -0.00009 -0.00019 -0.00026 -0.00017 0.00009 0.00019 -0.00038 -0.00008 -0.00024 -0.00010 0.00021 0.00005 -0.00009 0.00007 0.00006 0.00023 0.00007 -0.00007 -0.00010 -0.00024 -0.00004 0.00004 0.00006 0.00014 0.00005 -0.00005 -0.00005 -0.00014 0.00026 0.00033 0.00009 0.00016 -0.00024 -0.00032 -0.00010 -0.00017 0.00018 0.00030 0.00010 0.00021 -0.00019 -0.00030 -0.00009 -0.00021 2.66077 2.63328 1.92749 2.67126 2.54973 2.65141 2.80765 2.81299 2.68439 2.68440 2.68096 2.68096 2.83329 2.66965 2.07109 2.66965 2.07109 2.67000 2.07109 2.67000 2.07109 2.09088 2.09089 2.08010 2.67246 2.07062 2.67246 2.07062 2.67224 2.07119 2.67224 2.07119 2.07076 2.07128 1.89565 2.17544 2.21209 1.85552 1.82903 2.13522 2.31894 1.92190 2.12776 2.23352 2.10556 2.10556 2.07206 2.10585 2.10588 2.07135 1.92267 2.16106 2.19945 2.10606 2.07967 2.09741 2.10606 2.07968 2.09739 2.10721 2.07951 2.09644 2.10721 2.07952 2.09644 1.95783 1.95781 1.88937 1.88103 1.88779 1.88770 2.09649 2.09150 2.09519 2.09648 2.09150 2.09519 2.09652 2.09171 2.09496 2.09652 2.09171 2.09496 2.08921 2.09698 2.09698 2.08756 2.09781 2.09781 0.00009 -3.14135 -3.14152 0.00022 -0.00027 -3.14153 3.14134 0.00008 -0.00027 3.14124 0.00033 3.14158 0.00011 -3.14139 3.14153 0.00002 -1.57289 1.56881 1.56891 -1.57258 -1.56260 1.56364 1.57890 -1.57805 3.13859 -0.01415 -0.00311 3.12734 -3.13856 0.01424 0.00314 -3.12725 3.13140 -0.00305 0.00486 -3.12958 -3.13140 0.00302 -0.00486 3.12956 -1.05845 1.06167 -3.14005 2.08353 -2.07953 0.00193 -0.00006 3.13605 -3.13040 0.00572 0.00001 -3.13604 3.13028 -0.00577 -0.00179 -3.14137 3.13259 -0.00700 0.00179 3.14136 -3.13256 0.00701 0.00326 3.13863 -3.13285 0.00252 -0.00323 -3.13860 3.13281 -0.00256 -0.00137 -3.14077 3.13821 -0.00119 0.00137 3.14077 -3.13820 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000071 0.006479 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.761688e-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 R31 R32 R33 R34 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 3 7 19 4 7 4 5 6 8 9 10 11 12 13 20 14 21 15 22 16 23 24 25 26 17 27 17 28 18 29 18 30 31 32 1.4076 1.3938 1.0201 1.4133 1.3488 1.4033 1.4858 1.4888 1.4204 1.4204 1.4186 1.4186 1.4991 1.4126 1.0961 1.4126 1.0961 1.4128 1.0961 1.4128 1.0961 1.1065 1.1065 1.1009 1.4142 1.0957 1.4142 1.0957 1.4141 1.0961 1.4141 1.0961 1.0958 1.0961 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 3 3 7 4 1 1 4 2 2 3 3 3 8 4 4 10 1 1 2 5 5 13 5 5 14 6 6 15 6 6 16 7 7 7 24 24 25 8 8 17 9 9 17 10 10 18 11 11 18 13 13 14 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 7 4 5 5 3 6 6 8 9 9 10 11 11 2 12 12 13 20 20 14 21 21 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 17 28 28 18 29 29 18 30 30 14 31 31 16 32 32 108.5973 124.6803 126.7224 106.351 104.8237 122.3926 132.7836 110.0783 121.9512 127.9705 120.6326 120.6329 118.7345 120.652 120.6539 118.6881 110.1496 123.7068 126.1435 120.6626 119.1618 120.1726 120.6627 119.1625 120.1718 120.7329 119.1481 120.1177 120.733 119.1483 120.1175 112.1695 112.1701 108.312 107.7671 108.1412 108.1355 120.115 119.8313 120.053 120.1148 119.8315 120.0529 120.1136 119.8478 120.0385 120.1135 119.8478 120.0385 119.7101 120.1445 120.1444 119.6182 120.1908 120.1909 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D77 7 7 19 19 3 3 19 19 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 1 2 2 2 5 5 20 20 5 5 21 21 6 6 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 4 5 4 5 2 12 2 12 3 6 1 12 2 6 2 6 8 9 8 9 10 11 10 11 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 14 31 14 31 13 31 13 31 16 32 16 32 15 32 15 -0.0032 -179.9978 -179.995 0.0104 0.0098 -179.9852 180.0014 0.0064 0.0101 179.9991 -0.012 179.9829 -0.0041 -179.9923 179.9896 0.0014 -90.0876 89.9197 89.9196 -90.0731 -89.5247 89.575 90.4622 -90.4381 179.8338 -0.796 -0.1733 179.1968 -179.833 0.8 0.1742 -179.1929 179.4012 -0.1837 0.284 -179.3008 -179.401 0.1826 -0.2839 179.2998 -60.6228 60.8338 -179.8979 119.383 -119.1605 0.1079 0.0015 179.6783 -179.3622 0.3146 -0.0033 -179.6778 179.3574 -0.3171 -0.1002 -179.9899 179.4806 -0.4091 0.0999 179.9894 -179.4797 0.4098 0.1719 179.8112 -179.5042 0.1352 -0.171 -179.8104 179.5027 -0.1366 -0.0889 -179.9701 179.8006 -0.0806 0.0891 179.9702 -179.8002 -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|-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 0 220.18459999999993 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270923 0.000000 1.410362 2.296087 0.000000 2.246451 1.402311 1.401152 0.000000 2.518161 3.732975 1.461788 2.609738 0.000000 3.683933 2.509493 2.578872 1.467180 3.273513 0.000000 1.413367 1.353652 2.269573 2.211024 3.672120 3.612660 0.000000 3.381649 4.590830 2.481043 3.480891 1.403672 3.953490 4.525806 0.000000 3.381050 4.591048 2.481049 3.481394 1.403676 3.954540 4.525496 2.432559 0.000000 4.542265 3.371303 3.446473 2.485132 3.945090 1.403287 4.466066 4.821460 4.164129 0.000000 4.542222 3.371397 3.446345 2.485126 3.944848 1.403287 4.466140 4.162569 4.822311 2.432461 0.000000 2.536370 2.533058 3.687090 3.654585 5.014754 4.994479 1.476338 5.805226 5.804741 5.786036 5.786110 0.000000 4.642084 5.940789 3.760300 4.762523 2.422713 5.043140 5.865013 1.397292 2.801283 5.715647 5.174043 7.120625 0.000000 4.641647 5.940955 3.760302 4.762888 2.422714 5.043959 5.864773 2.801283 1.397290 5.175389 5.716275 7.120229 2.423276 0.000000 5.889189 4.633662 4.717963 3.764751 5.015974 2.422069 5.804326 5.695508 5.153696 1.397406 2.801054 7.107088 6.410727 5.936467 0.000000 5.889155 4.633730 4.717870 3.764747 5.015784 2.422069 5.804382 5.151992 5.696631 2.801055 1.397405 7.107147 5.934909 6.411644 2.422717 0.000000 5.158016 6.512396 4.258769 5.289177 2.796988 5.509387 6.431064 2.423598 2.423599 5.870268 5.869938 7.694354 1.398819 1.398823 6.521178 6.520881 0.000000 6.458849 5.151573 5.239694 4.263906 5.473180 2.796766 6.370081 5.838524 5.840020 2.423987 2.423986 7.684272 6.509194 6.510531 1.398761 1.398761 6.822209 0.000000 1.002054 3.238255 2.149521 3.214300 2.803241 4.618049 2.177299 3.525521 3.524486 5.437187 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AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248827 0.000000 1.407582 2.308325 0.000000 2.227351 1.413338 1.403251 0.000000 2.535652 3.773917 1.485768 2.647431 0.000000 3.688067 2.537890 2.599261 1.488753 3.329436 0.000000 1.393795 1.348831 2.274928 2.211386 3.694020 3.633428 0.000000 3.419615 4.655812 2.525031 3.543063 1.420429 4.034642 4.568175 0.000000 3.418378 4.656035 2.525039 3.544023 1.420433 4.036660 4.567485 2.444422 0.000000 4.571585 3.415342 3.491827 2.526350 4.025602 1.418644 4.506883 4.921918 4.275499 0.000000 4.571652 3.415744 3.491691 2.526374 4.025279 1.418645 4.507124 4.272659 4.923690 2.440762 0.000000 2.551281 2.540061 3.716989 3.675589 5.056770 5.032550 1.499107 5.864838 5.863811 5.841372 5.841588 0.000000 4.696274 6.024565 3.822965 4.846909 2.461592 5.152879 5.920796 1.412559 2.823850 5.848520 5.313220 7.190227 0.000000 4.695369 6.024740 3.822971 4.847617 2.461597 5.154470 5.920262 2.823853 1.412559 5.315669 5.849885 7.189385 2.445900 0.000000 5.938030 4.690191 4.786534 3.825317 5.127018 2.461068 5.858765 5.830584 5.296217 1.412753 2.821788 7.171969 6.586323 6.118043 0.000000 5.938083 4.690485 4.786436 3.825334 5.126766 2.461069 5.858952 5.293086 5.832846 2.821790 1.412754 7.172146 6.115184 6.588219 2.444573 0.000000 5.221760 6.607512 4.332279 5.386166 2.846514 5.634363 6.495669 2.449472 2.449471 6.022493 6.022006 7.771550 1.414211 1.414212 6.719392 6.718958 0.000000 6.519374 5.216994 5.321415 4.335921 5.600758 2.847214 6.433941 5.994141 5.996998 2.449529 2.449528 7.757053 6.708831 6.711401 1.414103 1.414102 7.044206 0.000000 1.020117 3.230451 2.157770 3.213802 2.814843 4.641149 2.164172 3.551828 3.549793 5.486128 5.486128 2.868012 4.674120 4.672566 6.849224 6.849225 5.146350 7.442281 0.000000 3.460861 4.500486 2.730576 3.542936 2.176296 4.061806 4.432797 1.096070 3.436177 5.182044 4.032472 5.655815 2.180144 3.919872 6.068222 5.119967 3.443489 6.044977 3.655804 0.000000 3.458725 4.500900 2.730600 3.544632 2.176308 4.065332 4.431558 3.436182 1.096072 4.037349 5.185323 5.653958 3.919870 2.180138 5.125332 6.072312 3.443486 6.049952 3.652343 4.338841 0.000000 4.427120 3.450045 3.510760 2.730735 4.076120 2.174544 4.372773 5.204496 4.062842 1.096071 3.432638 5.623568 6.109610 5.171166 2.179731 3.917830 6.099357 3.443163 5.277357 5.605606 3.555689 0.000000 4.427250 3.450751 3.510530 2.730779 4.075566 2.174548 4.373216 4.059970 5.205599 3.432641 1.096073 5.623965 5.168625 6.110329 3.917829 2.179730 6.098520 3.443162 5.277363 3.550726 5.607923 4.335384 0.000000 2.909555 3.269217 4.156534 4.286706 5.379354 5.665315 2.173378 6.316778 5.959897 6.295946 6.633241 1.106513 7.557240 7.261394 7.665544 7.945334 7.973317 8.401696 2.988329 6.264109 5.609163 5.894623 6.518640 0.000000 2.910880 3.268074 4.157028 4.286057 5.380339 5.664230 2.173392 5.962001 6.316969 6.632254 6.294512 1.106523 7.263550 7.557801 7.944109 7.663951 7.974759 8.400200 2.990729 5.611926 6.263446 6.517971 5.893134 1.787736 0.000000 3.422960 2.640916 4.381411 3.994092 5.814423 5.162488 2.120442 6.635277 6.633930 5.905768 5.906864 1.100871 8.003052 8.001933 7.148869 7.149776 8.608864 7.700711 3.899465 6.367649 6.365184 5.725552 5.727555 1.787412 1.787355 0.000000 5.510345 6.798448 4.699617 5.655809 3.451449 5.896404 6.695864 2.176210 3.919576 6.679504 5.830857 7.918035 1.095747 3.440099 7.317215 6.550436 2.180080 7.260701 5.453075 2.508535 5.015570 7.046136 5.548881 8.353434 7.875907 8.722841 0.000000 5.508980 6.798723 4.699627 5.656883 3.451455 5.898867 6.695028 3.919580 2.176213 5.834526 6.681867 7.916682 3.440099 1.095747 6.554912 7.320459 2.180082 7.264905 5.450717 5.015573 2.508527 5.552557 7.047645 7.873213 8.353560 8.721020 4.347527 0.000000 6.714831 5.501399 5.598205 4.701645 5.871800 3.450944 6.634169 6.663008 5.813955 2.176823 3.917839 7.898823 7.318419 6.554346 1.096062 3.439307 7.272896 2.180089 7.595311 7.006991 5.503973 2.508255 5.013869 8.289371 8.744210 7.850630 8.089269 6.826063 0.000000 6.714915 5.501843 5.598058 4.701670 5.871412 3.450946 6.634462 5.810582 6.665050 3.917841 2.176824 7.899107 6.551120 7.320099 3.439307 1.096062 7.272188 2.180089 7.595313 5.498243 7.010818 5.013869 2.508254 8.745352 8.287631 7.852096 6.821003 8.092317 4.347376 0.000000 6.294146 7.700731 5.428125 6.464894 3.942358 6.633607 7.583509 3.442848 3.442847 6.949476 6.948965 8.839465 2.181146 2.181147 7.530203 7.529734 1.095847 7.806073 6.161508 4.349633 4.349627 7.030751 7.029871 9.013543 9.015082 9.693175 2.513278 2.513277 8.017065 8.016287 0.000000 7.612523 6.287983 6.398431 5.432049 6.595302 3.943346 7.521485 6.914875 6.917851 3.443515 3.443515 8.826684 7.512200 7.514958 2.181781 2.181780 7.798799 1.096131 8.528772 6.969851 6.975035 4.349882 4.349881 9.472649 9.471062 8.728964 7.996709 8.001295 2.513997 2.513997 8.471764 0.000000 0.4381611 0.3704061 0.2348549 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8471 LenP2D= 27884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.354231995857 -726.432121649216 -0.077889653359 -726.557424210836 -0.125302561620 -725.921445356264 0.635978854572 -726.543862159717 -0.622416803453 -726.622058106794 -0.078195947077 -726.622238673260 -0.000180566466 -726.622292347336 -0.000053674076 -726.622299761735 -0.000007414400 -726.622156143456 0.000143618279 -726.622156307538 -0.000000164081 -726.622156440679 -0.000000133142 -726.622156625670 -0.000000184991 -726.622156638931 -0.000000013261 -726.622156639239 -0.000000000308 -726.622156639298 -0.000000000059 -726.622156639299 -0.000000000001 -726.622156639 17 7.235384323002e+02 -4.047891945126e+03 1.418197534286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51354122e+00 -1.46218515e-01 1.53060845e-04 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 7 7 6 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 1 0.034836490 0.006996702 0.000002697 -0.003318370 -0.012270211 0.000016189 0.005612103 -0.008812078 -0.000000777 -0.011618373 -0.009963137 -0.000015488 0.004268685 -0.005258318 0.000002614 -0.006265530 -0.005304749 0.000001150 -0.005712998 0.016746413 0.000011963 -0.000105101 -0.000184709 -0.005477686 -0.000114454 -0.000194820 0.005474726 -0.000175632 -0.000672810 0.003635268 -0.000178231 -0.000669808 -0.003634045 0.008512662 -0.013007510 -0.000006022 -0.003751169 0.003965892 -0.009764151 -0.003761833 0.003958442 0.009762431 0.003262935 0.003955515 0.009314108 0.003259609 0.003956907 -0.009314946 -0.007227193 0.007594138 0.000002061 0.005719637 0.007884841 -0.000000873 -0.014581216 -0.006356912 0.000001033 0.001969504 -0.002041816 -0.003272937 0.001968089 -0.002043619 0.003274753 -0.001889322 -0.002317166 0.003680472 -0.001890754 -0.002317397 -0.003681215 -0.003334600 -0.002279732 0.002840965 -0.003319154 -0.002291947 -0.002846620 -0.002174855 0.003843457 -0.000005866 -0.001703624 0.001963855 -0.004013007 -0.001706999 0.001960914 0.004014278 0.001705623 0.002420496 0.004519357 0.001703893 0.002421056 -0.004520093 -0.003324591 0.003681275 0.000000172 0.003334767 0.004636838 -0.000000512 0.034836490 0.006266040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.627794894905 -726.627852444074 -0.000057549169 -726.627839029301 0.000013414773 -726.627854896165 -0.000015866864 -726.627750249032 0.000104647133 -726.627750482759 -0.000000233726 -726.627750499472 -0.000000016714 -726.627750625654 -0.000000126182 -726.627750629964 -0.000000004311 -726.627750630358 -0.000000000394 -726.627750630431 -0.000000000073 -726.627750630427 0.000000000005 -726.627750630 12 7.228859824393e+02 -4.021027217820e+03 1.405133598240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -14.047341 -13.974919 -9.954872 -9.934639 -9.925625 -9.915423 -9.913071 -9.912323 -9.912264 -9.911985 -9.911970 -9.906091 -9.901718 -9.897711 -9.896916 -9.896851 -9.895260 -9.895247 -0.927998 -0.796178 -0.781802 -0.764742 -0.718953 -0.683001 -0.679808 -0.670968 -0.663662 -0.621771 -0.567191 -0.551771 -0.550502 -0.534342 -0.533377 -0.503028 -0.482430 -0.453720 -0.444890 -0.414214 -0.413934 -0.401031 -0.397334 -0.388471 -0.385044 -0.378246 -0.376415 -0.362696 -0.359254 -0.346740 -0.343679 -0.328273 -0.313851 -0.309794 -0.306785 -0.295565 -0.292351 -0.239611 -0.235556 -0.231757 -0.215476 -0.213850 -0.202921 -0.190482 -0.048022 -0.044371 -0.029459 -0.027041 -0.006924 0.027701 0.057555 0.084891 0.089913 0.096650 0.103758 0.108002 0.125388 0.127058 0.136609 0.139090 0.141739 0.142843 0.149145 0.151518 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0.86486 0.84554 0.06493 -0.08023 0.29659 1.17433 0.81386 0.75062 0.46197 0.83431 0.84851 0.92233 0.09937 0.01036 -0.21651 1.17435 0.81383 0.75399 0.46770 0.82159 0.85751 0.92092 0.08982 -0.01847 -0.24304 1.17437 0.81426 0.77373 0.26918 0.80354 0.91162 0.83900 0.11524 -0.08393 0.20395 1.17442 0.81395 0.75405 0.56090 0.83440 0.83876 0.92959 0.14932 0.15465 0.17767 1.17442 0.81395 0.75405 0.56090 0.83439 0.83878 0.92958 0.14922 0.15491 0.17760 1.17441 0.81396 0.75411 0.55895 0.81468 0.86021 0.92925 0.17939 0.13405 0.17883 1.17441 0.81396 0.75411 0.55893 0.81470 0.86021 0.92924 0.17945 0.13403 0.17881 1.17416 0.81437 0.72270 0.70991 0.95288 0.86591 0.92676 0.25786 0.15916 0.20012 1.17442 0.81414 0.75542 0.52037 0.83315 0.83851 0.93262 0.13397 0.13066 0.09214 1.17442 0.81414 0.75542 0.52037 0.83317 0.83848 0.93262 0.13417 0.13042 0.09218 1.17442 0.81414 0.75487 0.51890 0.81508 0.85924 0.93003 0.16354 0.10751 0.09234 1.17442 0.81414 0.75487 0.51890 0.81507 0.85925 0.93004 0.16347 0.10754 0.09239 1.17443 0.81416 0.75610 0.53379 0.84150 0.84761 0.91048 0.19591 0.19412 -0.02945 1.17442 0.81417 0.75519 0.53189 0.82118 0.86947 0.91038 0.21153 0.18264 -0.02815 0.49095 0.20165 0.51477 0.24293 0.51478 0.24288 0.51553 0.25053 0.51553 0.25055 0.50724 0.26405 0.50723 0.26395 0.50492 0.22514 0.51592 0.25536 0.51592 0.25537 0.51656 0.26035 0.51656 0.26035 0.51574 0.25321 0.51633 0.25810 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 N N C 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 H -0.424070 -0.078840 0.156146 -0.095213 0.300846 0.361802 0.179039 -0.387710 -0.387805 -0.397832 -0.397832 -0.783824 -0.225406 -0.225388 -0.230062 -0.230087 -0.238653 -0.242720 0.307401 0.242293 0.242339 0.233943 0.233917 0.228714 0.228825 0.269940 0.228721 0.228716 0.223091 0.223092 0.231050 0.225567 0.00000 -1.54835140e+00 -1.63340930e-01 1.46362467e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9355 -0.4152 0.0004 3.9574 -103.2805 -92.3116 -95.1603 8.5204 -0.0065 -0.0099 -6.3630 4.6058 1.7572 8.5204 -0.0065 -0.0099 -23.1709 -43.6723 -0.0093 -20.2321 47.2333 0.0586 -0.5631 14.9014 -0.0182 0.0115 -3369.2064 -2500.4789 -567.1474 -6.9557 0.1303 53.3466 0.1611 0.2081 0.2043 -855.5240 -595.5098 -544.9238 0.0697 0.1148 -0.8111 0 -726.6277506 5.441E-9 1.342E-4 -4.7307375,3.4243107,1.3064268,6.3346965,-0.004821,-0.0073542 C01 [X(C16H14N2)] -1.5483514 -0.1633409 0.0001464 @ -0.000023836 -0.000311011 -0.000003390 0.000517472 -0.000018524 -0.000021100 0.000304234 0.000568349 -0.000002157 -0.000357419 -0.000042151 0.000006583 -0.000016978 -0.000178660 -0.000001713 -0.000017684 -0.000154179 0.000000594 -0.000608822 -0.000147718 0.000018545 0.000096437 -0.000105667 -0.000129245 0.000089098 -0.000113378 0.000129364 -0.000112864 -0.000143610 0.000145136 -0.000115998 -0.000142846 -0.000143695 0.000164133 -0.000053404 0.000003020 -0.000088835 0.000110716 -0.000019418 -0.000089664 0.000109951 0.000020133 0.000078286 0.000115478 -0.000008557 0.000078201 0.000116057 0.000008771 -0.000061185 0.000068924 -0.000000294 0.000059857 0.000085531 -0.000000326 0.000079982 0.000120978 -0.000002718 -0.000019501 0.000025476 0.000067811 -0.000018916 0.000026533 -0.000067197 0.000025318 0.000025478 -0.000070975 0.000025537 0.000025219 0.000070453 0.000035904 -0.000004838 -0.000021407 0.000034350 -0.000002279 0.000022517 -0.000041165 0.000044529 -0.000000729 -0.000011158 0.000011658 0.000021168 -0.000011086 0.000011822 -0.000021090 0.000004033 0.000005079 -0.000024558 0.000004019 0.000004905 0.000024478 0.000012269 -0.000026035 0.000000037 -0.000014018 -0.000032383 -0.000000042 220.18459999999993 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000236696 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28485.inp" -scrdir="/scratch/" chk=000236696-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 000236696 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 14 14 12 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 1 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 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 2 2 0 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 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 (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| 0.000661 0.000141 0.024139 0.006883 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.284952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.3798543759 208 488 208 62 62 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 32 32 32 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 0 220.18459999999993 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248827 0.000000 1.407582 2.308325 0.000000 2.227351 1.413337 1.403250 0.000000 2.535652 3.773917 1.485769 2.647431 0.000000 3.688067 2.537890 2.599260 1.488754 3.329436 0.000000 1.393795 1.348832 2.274928 2.211386 3.694019 3.633428 0.000000 3.419615 4.655812 2.525031 3.543063 1.420429 4.034641 4.568175 0.000000 3.418378 4.656036 2.525039 3.544023 1.420433 4.036660 4.567485 2.444423 0.000000 4.571585 3.415341 3.491827 2.526350 4.025602 1.418644 4.506883 4.921918 4.275499 0.000000 4.571652 3.415744 3.491691 2.526374 4.025279 1.418645 4.507124 4.272658 4.923690 2.440763 0.000000 2.551281 2.540061 3.716989 3.675588 5.056769 5.032550 1.499107 5.864837 5.863811 5.841372 5.841588 0.000000 4.696274 6.024564 3.822965 4.846910 2.461592 5.152879 5.920796 1.412560 2.823850 5.848520 5.313219 7.190227 0.000000 4.695369 6.024739 3.822971 4.847617 2.461596 5.154470 5.920261 2.823854 1.412559 5.315668 5.849885 7.189385 2.445901 0.000000 5.938030 4.690190 4.786533 3.825318 5.127019 2.461068 5.858765 5.830584 5.296218 1.412753 2.821788 7.171968 6.586324 6.118044 0.000000 5.938083 4.690485 4.786436 3.825335 5.126767 2.461070 5.858952 5.293085 5.832846 2.821791 1.412754 7.172146 6.115184 6.588219 2.444573 0.000000 5.221760 6.607513 4.332280 5.386166 2.846514 5.634363 6.495669 2.449473 2.449471 6.022493 6.022006 7.771550 1.414211 1.414213 6.719393 6.718958 0.000000 6.519374 5.216994 5.321414 4.335922 5.600758 2.847214 6.433941 5.994141 5.996999 2.449530 2.449529 7.757052 6.708831 6.711401 1.414103 1.414102 7.044206 0.000000 1.020117 3.230451 2.157770 3.213801 2.814843 4.641149 2.164172 3.551828 3.549793 5.486128 5.486128 2.868012 4.674120 4.672565 6.849224 6.849225 5.146350 7.442282 0.000000 3.460861 4.500486 2.730577 3.542936 2.176296 4.061806 4.432797 1.096069 3.436177 5.182045 4.032472 5.655815 2.180144 3.919872 6.068223 5.119966 3.443489 6.044977 3.655805 0.000000 3.458725 4.500900 2.730600 3.544632 2.176308 4.065332 4.431558 3.436183 1.096072 4.037349 5.185323 5.653957 3.919870 2.180137 5.125333 6.072312 3.443486 6.049953 3.652342 4.338841 0.000000 4.427121 3.450045 3.510760 2.730735 4.076120 2.174544 4.372773 5.204496 4.062843 1.096070 3.432638 5.623567 6.109610 5.171166 2.179731 3.917830 6.099358 3.443163 5.277357 5.605606 3.555689 0.000000 4.427250 3.450750 3.510530 2.730779 4.075566 2.174548 4.373215 4.059969 5.205599 3.432641 1.096072 5.623964 5.168625 6.110329 3.917829 2.179730 6.098520 3.443162 5.277363 3.550725 5.607923 4.335383 0.000000 2.909555 3.269218 4.156534 4.286706 5.379354 5.665315 2.173378 6.316778 5.959898 6.295946 6.633241 1.106514 7.557240 7.261393 7.665544 7.945334 7.973318 8.401697 2.988330 6.264109 5.609163 5.894624 6.518640 0.000000 2.910880 3.268075 4.157028 4.286057 5.380339 5.664231 2.173393 5.962001 6.316970 6.632255 6.294513 1.106524 7.263550 7.557801 7.944109 7.663952 7.974759 8.400201 2.990730 5.611927 6.263446 6.517972 5.893134 1.787736 0.000000 3.422960 2.640916 4.381411 3.994091 5.814423 5.162488 2.120442 6.635276 6.633931 5.905768 5.906864 1.100871 8.003053 8.001933 7.148869 7.149776 8.608864 7.700711 3.899465 6.367650 6.365184 5.725552 5.727554 1.787412 1.787355 0.000000 5.510345 6.798448 4.699618 5.655809 3.451450 5.896404 6.695865 2.176211 3.919576 6.679505 5.830857 7.918035 1.095747 3.440100 7.317216 6.550436 2.180080 7.260702 5.453075 2.508535 5.015571 7.046136 5.548881 8.353435 7.875907 8.722842 0.000000 5.508980 6.798723 4.699627 5.656883 3.451455 5.898867 6.695028 3.919580 2.176213 5.834526 6.681868 7.916682 3.440098 1.095747 6.554913 7.320459 2.180081 7.264905 5.450716 5.015572 2.508528 5.552558 7.047645 7.873213 8.353560 8.721021 4.347527 0.000000 6.714830 5.501398 5.598204 4.701645 5.871800 3.450944 6.634169 6.663007 5.813954 2.176822 3.917840 7.898822 7.318419 6.554346 1.096063 3.439307 7.272896 2.180090 7.595310 7.006991 5.503972 2.508255 5.013869 8.289371 8.744210 7.850629 8.089269 6.826064 0.000000 6.714915 5.501843 5.598058 4.701670 5.871412 3.450946 6.634462 5.810582 6.665050 3.917841 2.176824 7.899107 6.551121 7.320099 3.439306 1.096062 7.272188 2.180088 7.595313 5.498243 7.010818 5.013869 2.508254 8.745352 8.287632 7.852096 6.821004 8.092318 4.347376 0.000000 6.294146 7.700731 5.428125 6.464894 3.942358 6.633606 7.583509 3.442849 3.442847 6.949476 6.948965 8.839465 2.181146 2.181147 7.530204 7.529734 1.095847 7.806073 6.161508 4.349632 4.349627 7.030751 7.029871 9.013543 9.015082 9.693175 2.513278 2.513277 8.017066 8.016287 0.000000 7.612523 6.287983 6.398431 5.432049 6.595302 3.943346 7.521485 6.914875 6.917851 3.443515 3.443515 8.826683 7.512200 7.514958 2.181781 2.181781 7.798799 1.096131 8.528772 6.969850 6.975035 4.349882 4.349882 9.472650 9.471062 8.728964 7.996709 8.001295 2.513998 2.513997 8.471763 0.000000 C16H14N2 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 0 220.18459999999993 AuxInfo=1/0/N:12,17,18,13,14,15,16,8,9,10,11,7,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13s14;s15s16;s1;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381611 0.3704061 0.2348549 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= 9316 NPrTT= 48006 LenC2= 8471 LenP2D= 27884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.375886132754 -726.446576027103 -0.070689894349 -726.565739142447 -0.119163115344 -725.965692281962 0.600046860485 -726.554137061308 -0.588444779346 -726.627499916083 -0.073362854775 -726.627664332822 -0.000164416739 -726.627757722460 -0.000093389638 -726.627771892742 -0.000014170282 -726.627753824618 0.000018068123 -726.627754068004 -0.000000243385 -726.627754115496 -0.000000047493 -726.627754226238 -0.000000110742 -726.627754240765 -0.000000014526 -726.627754241057 -0.000000000293 -726.627754241109 -0.000000000051 -726.627754241093 0.000000000016 -726.627754241 17 7.228858770469e+02 -4.021026937194e+03 1.405133451530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 3.15D+02 7.67D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 7.11D+01 2.19D+00. 96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 3.40D-01 6.98D-02. 96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 8.87D-05 9.62D-04. 75 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 3.26D-08 2.12D-05. 12 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 4.50D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 1.06D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.50D-15 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.664 -1.019 197.215 0.031 0.032 156.430 300.096 -4.150 335.079 0.091 0.111 336.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.600S 2017-12-15T21:48:08.000+01:00 -14.04735 -13.97491 -9.95486 -9.93464 -9.92564 -9.91542 -9.91307 -9.91232 -9.91227 -9.91199 -9.91197 -9.90610 -9.90171 -9.89772 -9.89692 -9.89686 -9.89527 -9.89525 -0.92800 -0.79618 -0.78180 -0.76474 -0.71895 -0.68300 -0.67981 -0.67097 -0.66366 -0.62177 -0.56719 -0.55177 -0.55050 -0.53434 -0.53338 -0.50303 -0.48243 -0.45372 -0.44489 -0.41421 -0.41394 -0.40103 -0.39733 -0.38847 -0.38504 -0.37825 -0.37641 -0.36270 -0.35925 -0.34674 -0.34368 -0.32827 -0.31386 -0.30980 -0.30679 -0.29557 -0.29235 -0.23961 -0.23557 -0.23176 -0.21548 -0.21385 -0.20292 -0.19048 -0.04803 -0.04438 -0.02946 -0.02704 -0.00692 0.02771 0.05755 0.08488 0.08992 0.09665 0.10375 0.10800 0.12539 0.12705 0.13661 0.13909 0.14174 0.14284 0.14915 0.15152 0.16373 0.17507 0.17823 0.18613 0.19072 0.20288 0.20452 0.21092 0.22097 0.22454 0.22623 0.23893 0.25326 0.25887 0.26232 0.26576 0.27513 0.27765 0.28600 0.29359 0.29912 0.30977 0.31231 0.32018 0.33264 0.33352 0.34469 0.34985 0.35444 0.35938 0.36134 0.36936 0.37135 0.37661 0.38609 0.38614 0.39510 0.40066 0.40670 0.40943 0.41843 0.42257 0.43007 0.44207 0.44965 0.45246 0.46150 0.47260 0.47684 0.47901 0.48841 0.50274 0.53285 0.54055 0.54772 0.54896 0.55306 0.57397 0.60076 0.61222 0.61256 0.62281 0.62945 0.64053 0.65434 0.66231 0.67066 0.68384 0.69135 0.70392 0.72111 0.73502 0.76178 0.78345 0.80758 0.83073 0.85794 0.86436 0.91025 0.91125 0.91965 0.92681 0.94814 0.96869 0.97403 0.99294 1.03338 1.04286 1.05656 1.06203 1.07597 1.10275 1.11961 1.12992 1.15207 1.15542 1.17667 1.18594 1.20367 1.23560 1.26089 1.28339 1.31286 1.35346 1.38259 1.48568 1.50140 1.52828 22.29882 22.42295 22.44947 22.50443 22.54697 22.56611 22.58134 22.60367 22.62983 22.66022 22.66946 22.68790 22.69046 22.73230 22.77163 22.79048 31.46383 31.57425 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 N N C 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 H -0.424157 -0.078917 0.155974 -0.095061 0.300934 0.361600 0.179226 -0.387770 -0.387864 -0.397721 -0.397721 -0.783841 -0.225403 -0.225385 -0.230050 -0.230074 -0.238685 -0.242680 0.307424 0.242350 0.242395 0.233896 0.233871 0.228697 0.228807 0.269924 0.228726 0.228723 0.223084 0.223085 0.231066 0.225549 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 N N C C C C C C C C C C C C C C C C -0.116733 -0.078917 0.155974 -0.095061 0.300934 0.361600 0.179226 -0.145420 -0.145469 -0.163825 -0.163851 -0.056413 0.003323 0.003338 -0.006966 -0.006989 -0.007619 -0.017131 0.00000 1.55539704e+00 7.34719242e-02 -2.05432527e-04 1.75663755e+02 -1.01926189e+00 1.97215466e+02 3.05504682e-02 3.15208572e-02 1.56430481e+02 -50.9084 -40.4196 -2.9482 -1.9724 -0.0002 0.0006 0.0007 4.1175 41.4583 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 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 -50.8783 -40.3479 41.4580 70.2125 79.5495 95.7689 96.7017 221.2711 221.8382 225.8083 317.1992 333.2384 335.4671 395.5509 400.1568 402.0502 474.1231 513.3138 582.0058 610.8660 616.2931 644.3625 656.3100 668.3352 676.4750 702.5136 704.7677 731.5406 740.2582 769.7529 777.3843 849.2237 856.1224 918.7087 927.0501 954.6227 971.3946 972.2273 979.0651 988.9277 989.7173 993.0362 998.2519 1000.6740 1022.4638 1032.4819 1045.4248 1075.7924 1076.2294 1076.4661 1162.9428 1170.6464 1172.7327 1184.7234 1186.9322 1238.1822 1267.0300 1309.0588 1309.5574 1351.5549 1368.4837 1370.2882 1392.5268 1402.9947 1429.2974 1429.6935 1462.5416 1470.3366 1472.8904 1494.5458 1530.9822 1574.4921 1582.4027 1585.0106 1616.6401 1630.4110 2977.3546 3050.4472 3115.9080 3119.1290 3123.7064 3126.0677 3129.5517 3138.1169 3141.0099 3147.5698 3150.7372 3162.0031 3165.2500 3572.4574 3.8997 3.8007 5.4320 3.7808 1.4634 2.1115 4.2468 3.4773 4.4251 3.7643 5.3109 5.5446 5.0203 3.4484 2.8078 2.8135 6.4546 3.3441 3.3134 6.4811 6.3348 5.4073 1.9345 6.4945 1.8746 1.6234 1.7927 4.0417 10.5421 1.9756 2.0638 1.2466 1.2422 1.4673 1.4098 7.0208 1.7637 1.3915 1.3871 5.2239 4.7587 1.4720 1.3365 4.6813 2.7876 1.9993 1.4606 1.5922 1.6003 2.7198 4.5453 1.0533 1.0544 1.1127 1.1153 1.9974 4.0325 1.3628 1.3772 4.3140 6.6348 7.1595 1.8744 1.8142 2.2188 2.2118 2.1182 1.0445 1.1884 2.9750 4.5697 6.4634 5.9580 6.0683 6.3582 7.2563 1.0391 1.0983 1.0959 1.0842 1.0846 1.0876 1.0879 1.0925 1.0926 1.0969 1.0969 1.1018 1.1018 1.0814 0.0059 0.0036 0.0055 0.0110 0.0055 0.0114 0.0234 0.1003 0.1283 0.1131 0.3148 0.3628 0.3329 0.3179 0.2649 0.2680 0.8549 0.5192 0.6613 1.4249 1.4176 1.3228 0.4909 1.7092 0.5054 0.4721 0.5246 1.2743 3.4037 0.6897 0.7348 0.5297 0.5364 0.7297 0.7139 3.7696 0.9805 0.7749 0.7834 3.0101 2.7464 0.8553 0.7847 2.7618 1.7170 1.2557 0.9405 1.0857 1.0921 1.8569 3.6218 0.8504 0.8544 0.9201 0.9258 1.8042 3.8141 1.3760 1.3915 4.6430 7.3208 7.9205 2.1416 2.1040 2.6706 2.6636 2.6695 1.3305 1.5190 3.9153 6.3107 9.4404 8.7899 8.9822 9.7907 11.3647 5.4271 6.0216 6.2690 6.2146 6.2351 6.2620 6.2775 6.3391 6.3513 6.4029 6.4159 6.4902 6.5038 8.1317 0.1671 0.1324 0.1403 0.4265 2.3682 2.3914 2.7606 1.4949 0.2593 0.0376 3.6164 0.3899 0.7584 4.7012 0.0718 0.0028 1.7051 9.6049 23.5793 0.0043 0.1071 1.0886 46.5048 3.4242 31.1629 65.6166 47.6327 2.9135 0.0015 40.2978 52.4331 0.0190 1.2166 6.0929 2.4369 17.4541 0.2257 0.0009 0.3440 1.6411 0.1210 0.1582 0.0142 7.9830 9.0074 3.0356 3.6681 10.3218 9.1143 2.1608 13.6411 0.0009 0.0001 1.4725 0.2156 2.6295 29.3593 0.0871 0.7893 46.2780 0.0790 0.0072 28.2429 14.9319 11.7527 2.6421 12.9005 16.2765 3.0008 13.8997 51.1575 11.0509 2.1518 1.1699 7.0506 0.6966 51.5158 21.1938 6.3145 1.5712 1.8678 0.6567 0.5601 26.2178 19.8841 32.1743 43.6479 20.6588 20.0701 29.3708 7 7 6 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 1 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.08 -0.05 0.05 0.08 0.05 0.05 0.17 -0.14 -0.04 -0.17 0.14 -0.04 0.00 0.00 -0.05 -0.08 -0.05 0.04 0.08 0.05 0.04 0.17 -0.13 -0.03 -0.17 0.13 -0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.11 -0.14 -0.09 0.06 0.14 0.09 0.06 0.30 -0.24 -0.04 -0.30 0.24 -0.04 -0.06 0.01 -0.02 0.06 -0.01 -0.02 0.00 0.00 -0.12 -0.14 -0.09 0.03 0.14 0.09 0.03 0.29 -0.24 -0.02 -0.29 0.24 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.17 0.14 0.00 -0.17 -0.14 0.01 0.07 -0.06 0.04 -0.07 0.06 0.03 0.00 0.00 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