Gaussian 09 GINC-KIMIK2124 CBGUSER 000067469 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.24289999999985 0 1 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15137.inp" -scrdir="/scratch/" chk=000067469.chk nprocshared=8 mem=31GB #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 000067469 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 32 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 31.9720718 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 0 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 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 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 8 3 7 19 4 5 6 11 9 10 12 8 13 14 10 20 21 15 22 16 23 17 24 18 25 16 26 27 18 28 29 1.7865 1.7788 1.4119 1.405 1.0111 1.4349 1.4102 1.4193 1.4181 1.3984 1.3972 1.4054 1.4005 1.4062 1.4037 1.3904 1.0883 1.0885 1.3976 1.0869 1.3913 1.0887 1.3944 1.0881 1.3942 1.0881 1.386 1.0862 1.0857 1.3896 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 7 2 2 4 3 3 6 1 1 3 4 4 10 2 2 8 1 1 7 5 5 10 6 6 9 4 4 15 6 6 16 7 7 17 8 8 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 7 19 19 4 5 5 6 11 11 3 9 9 10 12 12 8 13 13 7 14 14 10 20 20 9 21 21 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 103.4114 128.4422 117.027 114.5307 120.401 120.0498 119.5492 119.0102 124.3246 116.6652 123.567 116.3967 120.0363 119.9563 120.5999 119.4438 122.1936 118.9532 118.8531 122.3359 117.8965 119.7676 120.6532 121.0044 118.3424 120.7949 120.7199 118.4853 122.1241 121.3352 116.5408 121.0256 120.536 118.4384 121.0733 120.1842 118.7425 120.6813 120.8168 118.502 120.0198 119.8929 120.0873 119.5654 120.1661 120.2686 119.7863 120.0625 120.1512 119.8385 120.0408 120.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 8 8 5 5 7 7 19 19 3 3 19 19 2 2 5 5 2 2 4 4 3 3 11 11 3 3 6 6 1 1 3 3 4 4 12 12 4 4 10 10 2 2 13 13 2 2 8 8 1 1 7 7 5 5 20 20 4 4 22 22 6 6 23 23 7 7 24 24 8 8 25 25 11 11 26 26 13 13 28 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 8 8 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 3 9 7 14 4 5 4 5 8 13 8 13 6 11 6 11 1 9 1 9 10 12 10 12 15 22 15 22 10 20 10 20 9 21 9 21 16 23 16 23 1 14 1 14 17 24 17 24 18 25 18 25 6 21 6 21 16 26 16 26 15 27 15 27 18 28 18 28 17 29 17 29 12 27 12 27 14 29 14 29 0.0638 -179.9228 -0.0667 179.9182 179.9372 -0.0961 0.0518 -179.9815 0.0937 -179.9218 179.9814 -0.034 -179.982 0.0067 0.0511 -179.9602 0.0041 179.9902 179.9711 -0.0428 -0.0267 179.973 179.9837 -0.0166 -179.9773 0.0217 0.0116 -179.9893 179.9966 0.0031 0.0096 -179.984 -0.0065 -179.9928 179.9938 0.0075 0.0067 -179.989 -179.9936 0.0107 0.0024 -179.9822 -179.9822 0.0332 179.9856 0.002 -0.0294 179.9871 -179.9993 0.0037 -0.014 179.989 0.0155 -179.9979 -179.9908 -0.0042 0.0036 179.9955 -179.9955 -0.0036 0.0092 -179.9957 -179.9951 0.0 0.0056 -179.9847 179.9894 -0.0009 -0.01 -179.9999 179.987 -0.0029 -0.0142 179.9907 179.9939 -0.0011 0.0142 -179.996 -179.9955 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 9045 NPrTT= 46163 LenC2= 8080 LenP2D= 26663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01061 0.01577 0.01636 0.01684 0.01760 0.01782 0.01812 0.01849 0.01929 0.01950 0.01962 0.01989 0.02061 0.02081 0.02089 0.02101 0.02108 0.02137 0.02151 0.02178 0.02180 0.02186 0.02189 0.02202 0.02202 0.02241 0.12826 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16083 0.16265 0.19452 0.22003 0.22023 0.22481 0.22574 0.22893 0.23702 0.24489 0.24686 0.24965 0.25073 0.25619 0.26826 0.27566 0.34967 0.34991 0.35019 0.35032 0.35046 0.35253 0.35270 0.35290 0.35302 0.35335 0.38129 0.39733 0.40216 0.41376 0.41551 0.41924 0.42824 0.44081 0.44241 0.44851 0.44998 0.45389 0.45584 0.45752 0.46042 0.46115 0.46848 0.46967 0.47650 0.50149 RFO step: Lambda=-2.80960641D-06. 1 2 0.00132503 0.00000060 0.00000034 0.00000003 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 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 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 D79 D80 3.47822 3.47616 2.65995 2.66611 1.92385 2.74113 2.65699 2.74250 2.71469 2.68984 2.70269 2.70886 2.68552 2.68160 2.66047 2.63443 2.07072 2.06938 2.64056 2.07276 2.63626 2.07239 2.66724 2.07413 2.67532 2.07123 2.70148 2.07016 2.06963 2.66655 2.06946 2.06808 1.76887 2.23394 2.03786 2.01138 2.07484 2.12928 2.07907 2.08033 2.14373 2.05913 2.15732 2.01305 2.11281 2.08743 2.08150 2.11425 2.14221 2.07275 2.06823 2.13476 2.04820 2.10023 2.11069 2.07403 2.09847 2.09604 2.08504 2.10211 2.11889 2.11692 2.04738 2.11788 2.06389 2.10141 2.11354 2.07678 2.09287 2.10796 2.08237 2.09286 2.10158 2.09134 2.09026 2.08739 2.10362 2.09217 2.09449 2.08726 2.10143 2.08192 2.09288 2.10838 0.00208 -3.13996 -0.00202 3.13999 3.13996 -0.00158 0.00000 -3.14153 0.00161 -3.13993 3.14159 0.00004 -3.14154 0.00011 0.00000 -3.14154 -0.00064 3.14143 3.14101 -0.00011 0.00008 -3.14155 -3.14156 -0.00001 3.14156 0.00003 0.00002 -3.14151 -3.14102 0.00051 0.00014 -3.14152 -0.00006 3.14153 3.14158 -0.00001 -0.00001 -3.14159 3.14154 -0.00004 0.00057 -3.14145 -3.14107 0.00010 3.14159 0.00000 0.00004 -3.14155 3.14103 -0.00049 -0.00016 3.14151 -0.00005 3.14155 -3.14157 0.00002 -0.00001 -3.14158 3.14153 -0.00005 0.00002 -3.14157 -3.14158 0.00001 -0.00012 3.14153 3.14147 -0.00006 0.00008 -3.14150 3.14159 0.00002 -0.00001 3.14157 3.14156 -0.00004 0.00006 -3.14155 -3.14159 -0.00001 -0.00006 -0.00011 0.00016 -0.00015 -0.00018 0.00053 0.00021 -0.00036 0.00014 -0.00004 0.00000 -0.00004 -0.00026 0.00021 0.00012 0.00008 -0.00011 -0.00004 0.00013 -0.00014 0.00018 -0.00007 -0.00013 -0.00004 -0.00009 -0.00009 -0.00027 -0.00007 -0.00006 0.00004 -0.00005 -0.00004 0.00014 0.00007 0.00003 -0.00011 0.00036 -0.00017 -0.00019 -0.00006 0.00022 -0.00016 -0.00007 -0.00008 0.00015 0.00018 0.00020 -0.00039 0.00012 0.00001 -0.00013 -0.00009 -0.00007 0.00016 -0.00012 0.00011 0.00001 0.00003 0.00001 -0.00005 0.00008 0.00006 -0.00013 -0.00008 0.00014 -0.00006 0.00004 0.00007 -0.00011 -0.00009 0.00013 -0.00004 -0.00004 0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00047 -0.00057 0.00015 0.00009 -0.00002 0.00003 0.00022 0.00018 0.00009 -0.00004 -0.00003 -0.00002 0.00006 -0.00002 0.00008 0.00013 0.00001 0.00001 0.00009 -0.00003 0.00015 -0.00001 0.00007 0.00001 0.00002 0.00002 -0.00007 0.00003 0.00003 0.00008 0.00001 0.00003 0.00018 0.00011 -0.00002 -0.00009 0.00011 -0.00027 0.00016 -0.00005 0.00014 -0.00009 0.00007 0.00014 -0.00021 -0.00007 0.00005 0.00002 -0.00014 -0.00001 0.00015 0.00004 0.00009 -0.00014 0.00011 0.00016 -0.00027 0.00006 0.00018 -0.00024 0.00004 0.00012 -0.00016 -0.00003 0.00024 -0.00021 -0.00005 0.00007 -0.00003 0.00003 0.00003 -0.00006 0.00000 -0.00015 0.00015 0.00003 -0.00016 0.00013 -0.00005 0.00006 -0.00001 0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00037 0.00012 -0.00046 -0.00031 0.00108 0.00024 -0.00112 0.00012 0.00005 0.00003 -0.00005 -0.00064 0.00049 0.00016 -0.00001 -0.00032 -0.00013 0.00020 -0.00031 0.00022 -0.00016 -0.00037 -0.00012 -0.00019 -0.00026 -0.00037 -0.00022 -0.00022 0.00000 -0.00015 -0.00015 0.00031 0.00012 0.00027 -0.00038 0.00095 -0.00011 -0.00084 -0.00011 0.00051 -0.00040 -0.00036 -0.00059 0.00095 0.00071 0.00068 -0.00139 0.00057 0.00012 -0.00069 -0.00052 -0.00031 0.00083 -0.00065 0.00035 0.00030 -0.00005 -0.00006 0.00012 0.00019 0.00017 -0.00036 -0.00037 0.00047 -0.00010 0.00020 0.00037 -0.00057 -0.00046 0.00070 -0.00024 -0.00011 0.00038 -0.00027 0.00000 0.00043 -0.00043 0.00011 -0.00014 0.00002 0.00000 0.00011 -0.00011 0.00028 0.00025 -0.00030 -0.00024 -0.00027 -0.00027 -0.00018 -0.00018 0.00024 0.00023 0.00015 0.00014 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00005 -0.00002 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00007 -0.00004 -0.00008 0.00007 0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00010 0.00004 0.00011 0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00010 -0.00007 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00020 0.00027 -0.00036 -0.00032 0.00111 0.00046 -0.00093 0.00020 0.00001 0.00001 -0.00006 -0.00058 0.00047 0.00025 0.00013 -0.00031 -0.00012 0.00028 -0.00034 0.00036 -0.00018 -0.00029 -0.00011 -0.00017 -0.00024 -0.00044 -0.00020 -0.00019 0.00008 -0.00013 -0.00012 0.00049 0.00023 0.00025 -0.00048 0.00106 -0.00038 -0.00068 -0.00016 0.00065 -0.00049 -0.00030 -0.00044 0.00074 0.00064 0.00074 -0.00138 0.00043 0.00011 -0.00054 -0.00048 -0.00022 0.00070 -0.00055 0.00052 0.00003 0.00001 0.00012 -0.00013 0.00023 0.00029 -0.00052 -0.00040 0.00070 -0.00030 0.00016 0.00044 -0.00060 -0.00043 0.00073 -0.00030 -0.00011 0.00023 -0.00012 0.00003 0.00027 -0.00030 0.00006 -0.00008 0.00002 0.00005 0.00010 -0.00016 0.00026 0.00024 -0.00028 -0.00023 -0.00026 -0.00026 -0.00016 -0.00017 0.00023 0.00022 0.00014 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00006 -0.00004 -0.00007 0.00006 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00004 0.00010 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00006 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 3.47820 3.47596 2.66022 2.66575 1.92353 2.74224 2.65745 2.74156 2.71490 2.68985 2.70270 2.70880 2.68493 2.68207 2.66071 2.63456 2.07041 2.06925 2.64084 2.07242 2.63663 2.07221 2.66695 2.07402 2.67515 2.07099 2.70104 2.06996 2.06944 2.66662 2.06933 2.06796 1.76936 2.23417 2.03811 2.01091 2.07590 2.12890 2.07839 2.08017 2.14438 2.05864 2.15703 2.01261 2.11355 2.08807 2.08224 2.11287 2.14264 2.07286 2.06769 2.13428 2.04798 2.10093 2.11014 2.07454 2.09851 2.09605 2.08515 2.10198 2.11912 2.11721 2.04685 2.11748 2.06460 2.10111 2.11369 2.07722 2.09227 2.10753 2.08310 2.09256 2.10147 2.09158 2.09014 2.08742 2.10389 2.09187 2.09456 2.08718 2.10145 2.08197 2.09298 2.10823 0.00234 -3.13972 -0.00230 3.13976 3.13970 -0.00184 -0.00016 3.14149 0.00184 -3.13971 -3.14146 0.00017 -3.14156 0.00008 -0.00002 -3.14156 -0.00068 3.14141 3.14097 -0.00013 0.00011 -3.14153 -3.14152 0.00002 3.14153 -0.00003 -0.00002 -3.14158 -3.14096 0.00056 0.00018 -3.14149 -0.00007 3.14152 3.14158 -0.00002 -0.00001 3.14159 3.14153 -0.00006 0.00066 -3.14141 -3.14097 0.00014 3.14158 -0.00001 0.00002 -3.14156 3.14094 -0.00055 -0.00020 3.14150 -0.00008 3.14152 3.14159 0.00000 0.00001 -3.14158 3.14157 -0.00002 0.00000 -3.14158 3.14159 0.00000 -0.00013 3.14152 3.14145 -0.00008 0.00009 -3.14148 3.14157 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00008 -3.14154 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000101 0.006499 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.420130e-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 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 8 3 7 19 4 5 6 11 9 10 12 8 13 14 10 20 21 15 22 16 23 17 24 18 25 16 26 27 18 28 29 1.8406 1.8395 1.4076 1.4108 1.0181 1.4505 1.406 1.4513 1.4366 1.4234 1.4302 1.4335 1.4211 1.419 1.4079 1.3941 1.0958 1.0951 1.3973 1.0969 1.395 1.0967 1.4114 1.0976 1.4157 1.096 1.4296 1.0955 1.0952 1.4111 1.0951 1.0944 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 3 3 7 2 2 4 3 3 6 1 1 3 4 4 10 2 2 8 1 1 7 5 5 10 6 6 9 4 4 15 6 6 16 7 7 17 8 8 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 7 19 19 4 5 5 6 11 11 3 9 9 10 12 12 8 13 13 7 14 14 10 20 20 9 21 21 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 101.3486 127.9953 116.7608 115.2438 118.8796 121.9985 119.1219 119.194 122.8268 117.9792 123.6055 115.3393 121.0552 119.6011 119.2614 121.1375 122.7394 118.7597 118.5009 122.3126 117.353 120.3344 120.9334 118.833 120.2336 120.0944 119.4638 120.4419 121.4033 121.2907 117.3061 121.3458 118.2524 120.4019 121.0968 118.9908 119.9124 120.7769 119.311 119.9121 120.4116 119.8252 119.7632 119.5987 120.5288 119.8724 120.0057 119.5911 120.4032 119.2853 119.9132 120.8015 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 D78 D79 8 8 5 5 7 7 19 19 3 3 19 19 2 2 5 5 2 2 4 4 3 3 11 11 3 3 6 6 1 1 3 3 4 4 12 12 4 4 10 10 2 2 13 13 2 2 8 8 1 1 7 7 5 5 20 20 4 4 22 22 6 6 23 23 7 7 24 24 8 8 25 25 11 11 26 26 13 13 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 8 8 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 3 9 7 14 4 5 4 5 8 13 8 13 6 11 6 11 1 9 1 9 10 12 10 12 15 22 15 22 10 20 10 20 9 21 9 21 16 23 16 23 1 14 1 14 17 24 17 24 18 25 18 25 6 21 6 21 16 26 16 26 15 27 15 27 18 28 18 28 17 29 17 29 12 27 12 27 14 29 14 0.119 -179.9066 -0.1158 179.908 179.9064 -0.0904 0.0001 180.0033 0.0924 -179.905 -180.0002 0.0025 -179.9969 0.0062 0.0 -179.9969 -0.0365 179.9906 179.9668 -0.0062 0.0049 -179.9978 -179.9981 -0.0008 179.9981 0.0016 0.0012 -179.9953 -179.9674 0.029 0.0078 -179.9959 -0.0035 179.9965 179.9992 -0.0008 -0.0004 180.0003 179.9969 -0.0024 0.0327 -179.9918 -179.97 0.0056 180.0 -0.0002 0.0025 -179.9977 179.9676 -0.0278 -0.0091 179.9954 -0.0027 179.9973 180.001 0.001 -0.0004 -179.9994 179.9962 -0.0028 0.0012 -179.9986 180.0005 0.0007 -0.0072 179.9962 179.993 -0.0036 0.0044 -179.9945 179.9999 0.0009 -0.0008 179.999 -180.0018 -0.0021 0.0036 -179.9974 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.24289999999985 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116374 0.000000 2.822407 1.411930 0.000000 4.139461 2.470433 1.434915 0.000000 1.786501 2.444615 1.410160 2.458323 0.000000 4.602111 3.754921 2.459406 1.419289 2.818706 0.000000 2.791137 1.405036 2.536621 3.812676 2.994030 4.993592 0.000000 1.778770 2.456084 3.030075 4.458646 2.798164 5.373099 1.400513 0.000000 2.714453 3.722143 2.432695 2.818014 1.398352 2.423802 4.391604 4.105346 0.000000 4.029698 4.225109 2.813213 2.438666 2.423071 1.397232 5.210991 5.217791 1.390434 0.000000 5.345109 2.949448 2.522889 1.418134 3.786165 2.414959 4.347106 5.309565 4.233839 3.704204 0.000000 6.006084 4.923382 3.753184 2.453637 4.223884 1.405417 6.245041 6.737445 3.699701 2.420338 2.771727 0.000000 4.081895 2.421651 3.773759 4.876857 4.392690 6.175351 1.406189 2.416510 5.787610 6.540309 5.086302 7.328863 0.000000 2.733291 3.727710 4.431532 5.856451 4.122208 6.769191 2.425680 1.403709 5.346601 6.542103 6.649830 8.138995 2.776041 0.000000 6.588983 4.346837 3.799244 2.464221 4.920894 2.799556 5.744575 6.686279 5.069394 4.196443 1.397632 2.399931 6.443307 8.038536 0.000000 6.869073 5.165624 4.279371 2.845148 5.097657 2.434453 6.562806 7.302444 4.857715 3.700790 2.410947 1.391296 7.446889 8.697604 1.386005 0.000000 4.579364 3.707896 4.968487 6.177966 5.332433 7.417453 2.438397 2.801913 6.721021 7.633542 6.470927 8.629688 1.394401 2.408939 7.834461 8.814614 0.000000 4.045512 4.214925 5.232904 6.589790 5.222775 7.672049 2.810510 2.431362 6.535177 7.633892 7.145166 8.985390 2.408453 1.394227 8.540330 9.370076 1.389643 0.000000 4.127085 1.011123 2.076868 2.619292 3.338218 4.027776 2.043566 3.322841 4.506251 4.774895 2.567182 4.990011 2.524741 4.469108 3.918821 4.952842 3.915795 4.705050 0.000000 2.832930 4.610752 3.426231 3.905945 2.169689 3.396225 5.061411 4.494449 1.088291 2.134112 5.320882 4.553643 6.466541 5.566188 6.118564 5.802244 7.247955 6.863229 5.468677 0.000000 4.848186 5.313150 3.901363 3.431499 3.397306 2.165846 6.272377 6.188319 2.135823 1.088482 4.579448 2.659788 7.615779 7.468619 4.828928 4.048093 8.682239 8.617590 5.852426 2.426221 0.000000 5.525107 2.673214 2.804241 2.189852 4.200043 3.419248 3.963396 5.129294 4.924759 4.615857 1.086855 3.857144 4.430628 6.371555 2.119465 3.370259 5.823748 6.663864 1.958921 6.005490 5.560297 0.000000 6.591687 5.886867 4.629111 3.442456 4.855821 2.171433 7.159371 7.520999 4.047461 2.660061 3.860236 1.088660 8.306621 8.908198 3.377075 2.136230 9.574670 9.841264 6.030388 4.707186 2.433632 4.945229 0.000000 4.957583 2.649248 4.059714 4.905365 4.956191 6.290883 2.167961 3.407241 6.311840 6.872263 4.803430 7.300576 1.088139 3.864046 6.074601 7.213371 2.141883 3.386400 2.311142 7.105571 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74102 1.22737 0.97770 1.00654 1.08051 0.85093 1.78961 1.79650 1.81119 0.21156 0.21091 0.20889 0.59675 0.68060 0.86345 0.27032 0.50319 0.92249 1.15900 0.83126 0.80782 0.76640 0.95505 0.98439 1.21140 0.10600 0.21468 0.49112 1.17429 0.81388 0.75683 0.29766 0.87952 0.88534 0.82920 -0.20040 -0.10180 0.18335 1.17423 0.81377 0.74840 0.44602 0.90826 0.92947 0.81553 -0.14046 -0.13194 0.21903 1.17425 0.81392 0.73445 0.67774 0.86353 0.92542 0.85013 0.03521 0.07067 0.28153 1.17426 0.81378 0.75997 0.37993 0.93300 0.93809 0.78309 -0.24594 -0.21444 0.19909 1.17430 0.81398 0.76447 0.25222 0.83447 0.94706 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0.51959 0.25218 0.51789 0.23906 0.52027 0.24559 0.52056 0.24281 0.51985 0.24577 0.51958 0.24430 0.5826 1.9684 -0.0031 2.0528 -96.1680 -97.9969 -120.0799 -2.6766 0.0018 0.0077 8.5803 6.7514 -15.3317 -2.6766 0.0018 0.0077 34.4309 55.0047 -0.0250 20.2920 14.3545 -0.1191 12.1724 12.3508 -0.0127 0.0214 -4939.0412 -1444.3907 -136.4354 -51.6528 0.1264 -96.4311 0.1284 0.0532 0.0544 -1071.3680 -1084.6663 -319.1950 0.0338 0.0449 -21.3871 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 0 238.24289999999985 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188711 0.000000 2.868686 1.407585 0.000000 4.200232 2.461219 1.450544 0.000000 1.840595 2.460817 1.406021 2.462944 0.000000 4.678840 3.781917 2.502774 1.451266 2.842956 0.000000 2.863228 1.410846 2.533138 3.812399 3.022217 5.031723 0.000000 1.839507 2.485700 3.047132 4.489269 2.846765 5.440387 1.421114 0.000000 2.767018 3.762061 2.463291 2.846640 1.423402 2.447129 4.444720 4.177802 0.000000 4.092352 4.272846 2.865346 2.490418 2.451448 1.430203 5.268299 5.295244 1.394080 0.000000 5.403836 2.909234 2.535154 1.436553 3.797397 2.475086 4.309344 5.312440 4.282099 3.785437 0.000000 6.112000 4.950073 3.809336 2.488920 4.276350 1.433468 6.285939 6.819646 3.762922 2.494103 2.825957 0.000000 4.164786 2.435301 3.781541 4.878688 4.432526 6.216686 1.419043 2.440861 5.851938 6.606562 5.035280 7.363025 0.000000 2.783110 3.761747 4.452617 5.890361 4.177045 6.841500 2.454089 1.407859 5.426341 6.625064 6.650906 8.226284 2.809458 0.000000 6.651412 4.306437 3.811025 2.471452 4.933919 2.846896 5.706096 6.692294 5.118231 4.277095 1.397325 2.441286 6.385036 8.041944 0.000000 6.959612 5.167764 4.319705 2.869517 5.133788 2.466079 6.573364 7.355477 4.913172 3.773281 2.453269 1.395050 7.444572 8.752358 1.429561 0.000000 4.664420 3.737799 4.991212 6.198946 5.390246 7.479379 2.464708 2.826435 6.804653 7.718561 6.438736 8.687632 1.411443 2.439214 7.794625 8.833278 0.000000 4.121756 4.260175 5.268164 6.631636 5.293366 7.754734 2.850025 2.454809 6.631676 7.732993 7.142636 9.074391 2.444443 1.415719 8.535382 9.421948 1.411076 0.000000 4.206682 1.018060 2.075623 2.591836 3.351628 4.034716 2.062046 3.362899 4.537961 4.810499 2.489922 4.983455 2.548347 4.515944 3.838563 4.919415 3.956403 4.762581 0.000000 2.828487 4.633491 3.442671 3.942228 2.175131 3.444113 5.089399 4.531919 1.095779 2.163924 5.377862 4.654465 6.507630 5.610980 6.189411 5.890760 7.304447 6.927219 5.489743 0.000000 4.929982 5.367913 3.960402 3.481454 3.445730 2.187547 6.342992 6.286052 2.165546 1.095067 4.660180 2.723840 7.693426 7.575169 4.910839 4.114556 8.782799 8.737488 5.889517 2.500667 0.000000 5.563090 2.613585 2.806741 2.214393 4.199995 3.484860 3.893904 5.098542 4.967017 4.696008 1.096855 3.921768 4.341839 6.334958 2.135839 3.429177 5.751261 6.620382 1.859681 6.046281 5.642530 0.000000 6.685043 5.913248 4.678382 3.473939 4.898742 2.178475 7.200801 7.601451 4.092601 2.704475 3.922569 1.096662 8.344492 8.995494 3.441827 2.167320 9.636713 9.932736 6.027240 4.799488 2.472163 5.018425 0.000000 5.036561 2.644341 4.050468 4.878888 4.976925 6.301544 2.174428 3.433908 6.354151 6.913699 4.715662 7.293811 1.097584 3.907039 5.973511 7.168745 2.177599 3.438402 2.310367 7.130781 8.008498 3.847569 8.334098 0.000000 2.870866 4.647954 5.119435 6.569490 4.562076 7.360791 3.442299 2.166614 5.637055 6.940864 7.470929 8.780582 3.905489 1.096048 8.842944 9.436498 3.433901 2.180172 5.483060 5.607594 7.800815 7.256888 9.459648 5.003063 0.000000 7.562566 4.952477 4.694842 3.460788 5.910973 3.942374 6.301251 7.415756 6.188770 5.372575 2.162233 3.430932 6.778922 8.713250 1.095483 2.190563 8.184656 9.062441 4.299877 7.267338 5.988814 2.445465 4.345051 6.204882 9.581931 0.000000 8.035457 6.236799 5.414901 3.964662 6.202758 3.460170 7.645880 8.449520 5.887747 4.659440 3.440664 2.167451 8.471244 9.845095 2.191511 1.095200 9.869464 10.495856 5.929801 6.814991 4.816138 4.319828 2.506360 8.134524 10.531436 2.518864 0.000000 5.759498 4.606403 5.932024 7.049304 6.435948 8.386088 3.450731 3.921490 7.856395 8.717937 7.123308 9.531066 2.172092 3.437043 8.430010 9.560899 1.095111 2.180478 4.641494 8.386526 9.793703 6.323034 10.516539 2.499555 4.346568 8.702623 10.562772 0.000000 4.960722 5.354556 6.343258 7.718945 6.287161 8.819006 3.944354 3.442405 7.583555 8.737242 8.234516 10.152223 3.441440 2.178807 9.626086 10.515620 2.184107 1.094382 5.839529 7.789112 9.717212 7.693511 10.994895 4.349439 2.508040 10.138043 11.590103 2.525691 0.000000 0.8934783 0.2442736 0.1918285 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= 206 206 206 206 206 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 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= 9045 NPrTT= 46163 LenC2= 8062 LenP2D= 26510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1067.81422778193 -1067.85153291293 -0.037305131003 -1068.03131750382 -0.179784590881 -1067.49842683766 0.532890666151 -1068.07939651434 -0.580969676677 -1068.13233333022 -0.052936815880 -1068.13461033483 -0.002277004608 -1068.13478123593 -0.000170901097 -1068.13479479627 -0.000013560345 -1068.13479783661 -0.000003040342 -1068.13480516079 -0.000007324182 -1068.13480535999 -0.000000199195 -1068.13480512011 0.000000239882 -1068.13480544937 -0.000000329263 -1068.13480545706 -0.000000007693 -1068.13480545729 -0.000000000223 -1068.13480545737 -0.000000000082 -1068.13480545738 -0.000000000009 -1068.13480546 18 1.064556968843e+03 -5.076957078687e+03 1.656883201269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 4160749568 MDV= 3915162631 LenX= 3915162631 LenY= 3915118090 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29200549e-01 7.74442282e-01 -1.20593647e-03 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 16 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 -0.006454804 -0.029903226 0.000049280 0.008186850 0.000532462 -0.000015439 -0.014817851 -0.003043737 0.000079830 -0.008547168 0.009209150 -0.000021807 0.004175609 0.020681993 -0.000046405 0.007934084 -0.007484681 -0.000005078 0.008420066 0.005847978 0.000042002 -0.012887548 0.002645473 -0.000054388 0.013297985 -0.010366728 -0.000015727 -0.006935833 -0.025483328 0.000007536 -0.001173360 0.013642474 -0.000001168 0.019268738 0.009912216 -0.000013464 0.004185666 0.007579842 -0.000020406 0.003845665 -0.009322095 0.000009354 -0.023904564 0.017576611 0.000022015 0.021580920 -0.019277511 -0.000022362 -0.003869510 0.010200542 -0.000010113 -0.014598782 -0.002225690 0.000004506 0.003402024 0.006100068 0.000005725 -0.004331553 -0.004115480 0.000003134 0.004859003 -0.001283680 -0.000008475 -0.005834979 0.004606459 0.000010316 0.000818848 -0.006224940 -0.000001000 0.004630100 0.004972405 0.000004234 0.000988136 -0.006165277 -0.000002064 0.000240414 0.006226450 0.000007749 0.006422929 0.001443644 -0.000003381 -0.003108271 0.005414960 0.000001767 -0.005792813 -0.001696351 -0.000006173 0.029903226 0.008676641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.14520886908 -1068.14524753710 -0.000038668012 -1068.14523326893 0.000014268165 -1068.14525546061 -0.000022191681 -1068.14525618754 -0.000000726924 -1068.14525621830 -0.000000030767 -1068.14525623441 -0.000000016103 -1068.14525623614 -0.000000001736 -1068.14525623626 -0.000000000120 -1068.14525623625 0.000000000011 -1068.14525623629 -0.000000000035 -1068.14525624 11 1.063603091403e+03 -5.046629327050e+03 1.642289716768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 4160749568 MDV= 3915162631 LenX= 3915162631 LenY= 3915118090 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.93491 0.90232 0.77487 0.15266 -0.02453 0.25176 0.49982 0.19653 0.51445 0.24683 0.51507 0.24321 0.52175 0.28786 0.51586 0.24271 0.51549 0.26273 0.51423 0.24759 0.51614 0.25563 0.51576 0.25380 0.51556 0.25568 0.51525 0.25291 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 S 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 0.200631 -0.518385 0.480942 0.198600 -0.391880 0.452934 0.559384 -0.303365 -0.312626 -0.494086 -0.350399 -0.429141 -0.418324 -0.278447 -0.274183 -0.245845 -0.214437 -0.256523 0.303645 0.238719 0.241724 0.190381 0.241431 0.221787 0.238187 0.228230 0.230447 0.228755 0.231842 0.00000 2.57880493e-01 8.12108452e-01 -7.92837447e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6555 2.0642 -0.0020 2.1657 -95.8038 -97.7537 -121.0306 -2.6910 0.0024 0.0097 9.0589 7.1090 -16.1679 -2.6910 0.0024 0.0097 35.1927 58.7859 -0.0312 21.2539 15.4062 -0.1093 12.4544 13.8686 -0.0163 0.0155 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0.000065507 0.000096742 -0.000001538 -0.000060120 0.000000733 0.000000526 0.000169998 -0.000044269 -0.000002196 0.000015372 0.000104084 0.000000025 -0.000087177 0.000002589 -0.000000327 -0.000049491 0.000120798 -0.000000550 0.000015932 -0.000078189 -0.000000357 -0.000069410 0.000006567 0.000000824 0.000036352 -0.000023432 0.000000375 0.000037343 0.000040162 -0.000000054 238.24289999999985 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000067469 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15766.inp" -scrdir="/scratch/" chk=000067469-Freq.chk nprocshared=8 mem=31GB #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 000067469 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 32 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 31.9720718 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 0 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 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| 0.000623 0.000187 0.006993 0.001675 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.477287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.5912788124 210 488 210 65 65 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 0 238.24289999999985 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188711 0.000000 2.868686 1.407585 0.000000 4.200232 2.461219 1.450544 0.000000 1.840595 2.460817 1.406021 2.462944 0.000000 4.678839 3.781917 2.502774 1.451266 2.842955 0.000000 2.863228 1.410845 2.533138 3.812399 3.022217 5.031723 0.000000 1.839507 2.485699 3.047132 4.489268 2.846765 5.440387 1.421114 0.000000 2.767018 3.762061 2.463291 2.846640 1.423402 2.447128 4.444720 4.177802 0.000000 4.092351 4.272846 2.865346 2.490417 2.451447 1.430202 5.268299 5.295244 1.394080 0.000000 5.403836 2.909234 2.535154 1.436553 3.797397 2.475086 4.309344 5.312439 4.282099 3.785437 0.000000 6.112000 4.950074 3.809337 2.488920 4.276350 1.433468 6.285940 6.819646 3.762922 2.494102 2.825957 0.000000 4.164786 2.435300 3.781540 4.878688 4.432526 6.216685 1.419042 2.440860 5.851937 6.606561 5.035280 7.363025 0.000000 2.783111 3.761747 4.452617 5.890361 4.177046 6.841501 2.454090 1.407860 5.426341 6.625064 6.650907 8.226285 2.809458 0.000000 6.651411 4.306437 3.811025 2.471452 4.933919 2.846896 5.706096 6.692293 5.118230 4.277094 1.397325 2.441286 6.385036 8.041945 0.000000 6.959611 5.167764 4.319705 2.869517 5.133787 2.466079 6.573364 7.355477 4.913171 3.773280 2.453269 1.395050 7.444572 8.752358 1.429561 0.000000 4.664420 3.737799 4.991212 6.198947 5.390246 7.479379 2.464709 2.826436 6.804654 7.718561 6.438737 8.687633 1.411444 2.439214 7.794625 8.833279 0.000000 4.121757 4.260175 5.268164 6.631636 5.293366 7.754733 2.850025 2.454810 6.631676 7.732992 7.142636 9.074391 2.444442 1.415719 8.535382 9.421948 1.411075 0.000000 4.206682 1.018060 2.075623 2.591836 3.351628 4.034715 2.062047 3.362899 4.537961 4.810499 2.489922 4.983455 2.548348 4.515945 3.838562 4.919415 3.956404 4.762581 0.000000 2.828487 4.633492 3.442671 3.942228 2.175131 3.444113 5.089400 4.531919 1.095779 2.163925 5.377863 4.654466 6.507631 5.610981 6.189410 5.890760 7.304447 6.927220 5.489743 0.000000 4.929982 5.367913 3.960402 3.481454 3.445730 2.187547 6.342992 6.286052 2.165546 1.095067 4.660180 2.723840 7.693426 7.575170 4.910838 4.114555 8.782800 8.737488 5.889516 2.500667 0.000000 5.563090 2.613585 2.806741 2.214394 4.199995 3.484859 3.893904 5.098541 4.967017 4.696007 1.096855 3.921768 4.341839 6.334958 2.135839 3.429177 5.751262 6.620381 1.859680 6.046282 5.642529 0.000000 6.685043 5.913248 4.678382 3.473939 4.898742 2.178476 7.200801 7.601451 4.092601 2.704475 3.922568 1.096661 8.344491 8.995494 3.441826 2.167319 9.636713 9.932735 6.027239 4.799488 2.472163 5.018425 0.000000 5.036561 2.644341 4.050467 4.878888 4.976925 6.301544 2.174428 3.433908 6.354151 6.913699 4.715662 7.293811 1.097585 3.907039 5.973511 7.168744 2.177600 3.438402 2.310367 7.130782 8.008497 3.847569 8.334097 0.000000 2.870866 4.647954 5.119435 6.569490 4.562076 7.360791 3.442299 2.166615 5.637055 6.940865 7.470929 8.780583 3.905488 1.096047 8.842944 9.436499 3.433901 2.180171 5.483061 5.607595 7.800816 7.256888 9.459648 5.003063 0.000000 7.562566 4.952477 4.694842 3.460788 5.910973 3.942374 6.301251 7.415756 6.188769 5.372574 2.162233 3.430932 6.778922 8.713251 1.095484 2.190563 8.184656 9.062440 4.299877 7.267338 5.988813 2.445465 4.345051 6.204882 9.581932 0.000000 8.035458 6.236800 5.414902 3.964662 6.202758 3.460170 7.645880 8.449520 5.887747 4.659440 3.440664 2.167451 8.471245 9.845096 2.191511 1.095200 9.869465 10.495856 5.929801 6.814991 4.816137 4.319828 2.506360 8.134524 10.531436 2.518865 0.000000 5.759499 4.606403 5.932024 7.049304 6.435948 8.386087 3.450731 3.921490 7.856395 8.717936 7.123307 9.531066 2.172091 3.437043 8.430010 9.560899 1.095111 2.180478 4.641494 8.386526 9.793703 6.323033 10.516539 2.499555 4.346567 8.702622 10.562772 0.000000 4.960722 5.354556 6.343258 7.718945 6.287161 8.819005 3.944354 3.442405 7.583554 8.737242 8.234516 10.152223 3.441440 2.178806 9.626086 10.515620 2.184107 1.094382 5.839530 7.789112 9.717211 7.693510 10.994894 4.349439 2.508039 10.138043 11.590104 2.525692 0.000000 C16H11NS 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 0 238.24289999999985 AuxInfo=1/0/N:16,15,17,18,12,11,13,14,10,9,6,4,7,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s2;s1s7;s5;s6s9;s4;s6;s7;s8;s11;s12s15;s13;s14s17;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8934784 0.2442736 0.1918285 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= 9045 NPrTT= 46163 LenC2= 8062 LenP2D= 26510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1067.85609543492 -1067.88975558121 -0.033660146290 -1068.05272511159 -0.162969530380 -1067.53726893508 0.515456176506 -1068.09003599051 -0.552767055423 -1068.14357591221 -0.053539921703 -1068.14510807118 -0.001532158972 -1068.14527247413 -0.000164402950 -1068.14528254254 -0.000010068413 -1068.14528544120 -0.000002898657 -1068.14529446833 -0.000009027129 -1068.14529468038 -0.000000212050 -1068.14529445693 0.000000223454 -1068.14529476103 -0.000000304107 -1068.14529476616 -0.000000005130 -1068.14529476639 -0.000000000232 -1068.14529476641 -0.000000000018 -1068.14529476644 -0.000000000033 -1068.14529477 18 1.063602896320e+03 -5.046629014978e+03 1.642289545079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284142. IVT= 154192 IEndB= 154192 NGot= 4160749568 MDV= 3915162287 LenX= 3915162287 LenY= 3915117746 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= 22155 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138734. 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= 22155 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= 1.05D-14 1.11D-09 XBig12= 1.06D+03 1.71D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 1.47D+02 2.19D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.95D+00 1.90D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 9.11D-04 3.49D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 2.33D-07 4.41D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 2.80D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 4.59D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 447 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.479 0.510 220.239 0.003 0.001 71.685 674.386 -5.861 536.656 0.022 0.019 107.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.700S Thu Jun 1 21:44:12 2017 -88.10075 -14.03996 -9.96500 -9.96477 -9.94404 -9.94226 -9.92756 -9.92122 -9.91794 -9.91391 -9.91358 -9.91314 -9.91300 -9.91108 -9.91080 -9.91070 -9.90652 -9.90512 -7.70226 -5.72556 -5.72055 -5.71115 -0.89056 -0.80132 -0.78268 -0.76366 -0.72467 -0.71155 -0.68500 -0.67487 -0.65939 -0.62884 -0.58508 -0.58001 -0.55717 -0.55132 -0.51682 -0.49820 -0.49261 -0.45882 -0.44814 -0.43162 -0.42774 -0.40511 -0.40126 -0.39489 -0.38781 -0.38577 -0.38246 -0.36408 -0.34887 -0.34785 -0.33118 -0.32515 -0.31305 -0.30879 -0.30247 -0.29957 -0.29214 -0.26734 -0.25445 -0.23346 -0.21546 -0.20139 -0.15180 -0.07522 -0.04747 -0.04180 -0.03294 -0.00317 0.00321 0.02266 0.04395 0.04745 0.10034 0.10226 0.11120 0.11863 0.12321 0.12816 0.13226 0.13561 0.13625 0.14617 0.15750 0.16521 0.17945 0.19058 0.20694 0.21402 0.21833 0.22044 0.22844 0.23551 0.24547 0.25478 0.25672 0.26989 0.27224 0.28078 0.29427 0.29562 0.30034 0.31567 0.32985 0.33339 0.33343 0.33812 0.34180 0.34724 0.34744 0.35104 0.36192 0.36226 0.37088 0.37602 0.37995 0.38355 0.38751 0.38926 0.39388 0.40238 0.40451 0.41058 0.41112 0.41983 0.42628 0.43138 0.44261 0.44590 0.46525 0.46627 0.47774 0.47791 0.49362 0.51655 0.52753 0.55837 0.56538 0.57847 0.58069 0.58268 0.59574 0.59937 0.61642 0.62839 0.63876 0.63956 0.67372 0.67543 0.68202 0.69893 0.71671 0.74578 0.78181 0.79316 0.81475 0.86557 0.88213 0.89729 0.91103 0.92624 0.93445 0.94417 0.96320 0.97305 0.98981 0.99721 1.01291 1.02674 1.04115 1.06304 1.07135 1.11653 1.13884 1.14627 1.17087 1.18835 1.19995 1.21458 1.24498 1.27978 1.28519 1.34447 1.41893 1.45560 1.47110 1.49435 5.11748 5.15901 5.29810 7.53699 22.25150 22.30718 22.47261 22.54245 22.56500 22.57083 22.58571 22.61063 22.65212 22.66690 22.67625 22.68583 22.74317 22.76347 22.77603 22.79783 31.52736 191.81223 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 S 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 0.200671 -0.518355 0.480776 0.198678 -0.391824 0.452888 0.559357 -0.303392 -0.312617 -0.494029 -0.350403 -0.429157 -0.418304 -0.278451 -0.274186 -0.245845 -0.214440 -0.256514 0.303637 0.238724 0.241718 0.190373 0.241440 0.221783 0.238188 0.228227 0.230455 0.228761 0.231841 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 S N C C C C C C C C C C C C C C C C 0.200671 -0.214718 0.480776 0.198678 -0.391824 0.452888 0.559357 -0.303392 -0.073893 -0.252310 -0.160030 -0.187717 -0.196521 -0.040263 -0.045959 -0.015390 0.014321 -0.024674 0.00000 2.81642586e-01 -8.04133423e-01 7.92443029e-04 3.49478966e+02 5.09949733e-01 2.20239359e+02 3.46137349e-03 1.08889766e-03 7.16852988e+01 -37.0553 -0.0016 -0.0013 -0.0006 5.3128 11.8232 13.3145 61.0936 98.1191 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 -37.0417 61.0635 98.1160 149.7537 152.1535 219.1434 248.5955 281.2153 291.8880 320.2389 386.1715 413.3947 427.9183 436.4575 448.0680 473.6668 503.6944 519.6516 536.5909 574.0872 575.8259 613.7290 646.8344 661.4557 662.3970 712.3322 738.9409 749.0009 757.0883 788.8191 803.3211 817.0482 843.4856 864.5682 866.8933 890.6017 921.7382 939.5423 955.0162 964.3682 986.8603 1029.3463 1035.1409 1049.9198 1065.5004 1123.4443 1140.9004 1158.3743 1171.8224 1185.5599 1229.2610 1239.4197 1264.9237 1275.3867 1290.7244 1333.1552 1385.9431 1406.7326 1416.9531 1424.6069 1433.4474 1459.5387 1485.4048 1496.7197 1528.8352 1578.4178 1594.4277 1598.2850 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