Gaussian 09 GINC-KIMIK2121 CBGUSER 000138402 EM64L-G09RevD.01 12-Jul-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 312.7955999999999 0 1 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18079.inp" -scrdir="/scratch/" chk=000138402.chk nprocshared=8 mem=21GB #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 000138402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 13 10 12 12 12 13 14 9 14 11 15 16 10 12 11 13 14 1.7281 1.8093 1.8069 1.8086 1.73 1.7233 1.3519 1.3519 1.416 1.0113 1.0113 1.3856 1.4946 1.3905 1.3905 1.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 15 7 7 10 1 1 9 8 8 10 2 2 2 3 3 4 5 5 11 6 6 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 14 15 16 16 10 12 12 9 11 11 10 13 13 3 4 9 4 9 9 11 14 14 7 13 13 116.3649 119.8688 119.872 120.2591 124.0433 114.8352 121.1216 120.8025 121.2894 117.9082 120.0551 120.2091 119.7358 105.6929 107.9862 110.7207 105.9069 115.6264 110.5008 120.7085 121.3878 117.9037 112.6003 123.3556 124.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 15 15 16 16 7 7 12 12 7 7 7 10 10 10 1 1 9 9 8 8 10 10 5 5 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 9 9 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 10 12 6 13 10 13 10 13 1 11 1 11 2 3 4 2 3 4 8 13 8 13 5 14 5 14 6 7 6 7 -0.0235 179.98 -179.9902 0.0188 -179.9667 0.0431 -0.0265 179.9833 -179.9924 0.0192 0.0038 -179.9846 -119.9987 0.1465 120.4038 60.0048 -179.85 -59.5927 0.0125 -179.9972 -179.9992 -0.0089 -0.0141 179.9949 179.9957 0.0047 0.009 179.9991 180.0 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 6328 NPrTT= 29214 LenC2= 5182 LenP2D= 15626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01077 0.01480 0.01480 0.01818 0.01982 0.02224 0.02248 0.02273 0.02294 0.02312 0.03897 0.10968 0.11957 0.15776 0.16004 0.16653 0.21180 0.24987 0.25000 0.25000 0.25000 0.25001 0.25092 0.25399 0.25439 0.25517 0.26530 0.28469 0.29000 0.31388 0.32960 0.33191 0.41173 0.42238 0.43921 0.45257 0.45750 0.45754 0.47793 0.50899 0.54489 0.57538 RFO step: Lambda=-2.99719929D-07. 1 2 0.00021957 0.00000007 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.43629 3.54469 3.48500 3.54458 3.42296 3.42511 2.56909 2.52369 2.58989 1.92428 1.92455 2.66865 2.89284 2.71249 2.70219 2.65159 2.10793 2.09320 2.09380 2.09619 2.09763 2.02345 2.16211 2.15937 2.01938 2.10443 2.12792 2.12223 2.03303 1.87893 1.89594 1.92438 1.87894 1.95927 1.92445 2.06069 2.14318 2.07931 2.04049 2.09866 2.14404 0.00002 -3.14157 -3.14156 0.00007 3.14158 -0.00002 -0.00004 3.14155 3.14145 -0.00010 -0.00014 3.14150 -2.09478 0.00003 2.09490 1.04681 -3.14157 -1.04670 0.00011 -3.14148 -3.14152 0.00008 0.00002 -3.14158 -3.14157 0.00001 -0.00005 3.14150 3.14155 -0.00009 0.00008 0.00006 -0.00001 0.00007 -0.00014 0.00003 0.00025 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00013 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00009 -0.00007 0.00005 0.00002 -0.00001 -0.00005 0.00006 0.00005 0.00006 -0.00005 0.00005 -0.00003 -0.00006 0.00006 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 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 0.00013 0.00001 0.00000 0.00002 -0.00017 0.00005 0.00036 0.00004 0.00004 0.00000 0.00002 0.00009 0.00007 0.00004 0.00002 0.00019 0.00005 -0.00006 -0.00004 0.00010 -0.00025 0.00003 0.00022 -0.00020 0.00005 0.00015 -0.00009 -0.00001 0.00009 0.00007 -0.00003 -0.00018 0.00008 0.00027 -0.00021 0.00016 0.00000 -0.00016 -0.00014 0.00003 0.00011 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00013 0.00001 0.00016 -0.00018 -0.00003 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00022 0.00019 -0.00019 0.00023 -0.00042 0.00010 0.00026 -0.00003 0.00004 0.00001 -0.00001 -0.00018 -0.00024 0.00000 -0.00008 0.00013 -0.00022 -0.00004 -0.00003 0.00007 0.00008 -0.00031 0.00023 -0.00024 0.00023 0.00002 0.00007 -0.00016 0.00008 0.00020 0.00022 -0.00010 0.00017 -0.00036 -0.00010 0.00014 0.00001 -0.00014 0.00001 -0.00020 0.00019 0.00002 0.00003 0.00006 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00008 0.00003 -0.00007 0.00009 0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00012 -0.00007 0.00008 0.00034 0.00020 -0.00020 0.00025 -0.00059 0.00014 0.00061 0.00002 0.00007 0.00001 0.00001 -0.00008 -0.00018 0.00004 -0.00005 0.00032 -0.00017 -0.00009 -0.00007 0.00017 -0.00017 -0.00028 0.00045 -0.00045 0.00028 0.00017 -0.00001 -0.00016 0.00017 0.00027 0.00019 -0.00028 0.00025 -0.00008 -0.00031 0.00030 0.00001 -0.00030 -0.00013 -0.00017 0.00030 0.00002 -0.00001 0.00003 -0.00008 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00007 0.00007 -0.00005 0.00004 0.00009 -0.00008 0.00001 0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00011 -0.00004 0.00008 3.43663 3.54489 3.48481 3.54483 3.42238 3.42525 2.56970 2.52370 2.58996 1.92429 1.92455 2.66857 2.89267 2.71253 2.70214 2.65191 2.10776 2.09311 2.09372 2.09636 2.09746 2.02317 2.16256 2.15893 2.01966 2.10460 2.12791 2.12207 2.03321 1.87919 1.89613 1.92410 1.87919 1.95919 1.92413 2.06099 2.14319 2.07900 2.04036 2.09849 2.14434 0.00005 -3.14158 -3.14153 -0.00001 3.14157 -0.00003 -0.00002 3.14156 3.14149 -0.00006 -0.00007 3.14157 -2.09484 0.00007 2.09499 1.04672 -3.14156 -1.04664 0.00007 -3.14152 -3.14157 0.00003 -0.00002 -3.14158 3.14157 0.00000 -0.00006 -3.14158 3.14151 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000049 0.000904 0.000220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.640025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 13 10 12 12 12 13 14 9 14 11 15 16 10 12 11 13 14 1.8184 1.8758 1.8442 1.8757 1.8114 1.8125 1.3595 1.3355 1.3705 1.0183 1.0184 1.4122 1.5308 1.4354 1.4299 1.4032 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 11 11 15 7 7 10 1 1 9 8 8 10 2 2 2 3 3 4 5 5 11 6 6 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 14 15 16 16 10 12 12 9 11 11 10 13 13 3 4 9 4 9 9 11 14 14 7 13 13 120.7753 119.9313 119.9659 120.1028 120.1854 115.9349 123.8797 123.723 115.7019 120.5752 121.9208 121.5951 116.4841 107.6546 108.6292 110.2587 107.6551 112.2579 110.2626 118.0691 122.7954 119.1355 116.9113 120.2442 122.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 14 14 9 9 15 15 16 16 7 7 12 12 7 7 7 10 10 10 1 1 9 9 8 8 10 10 5 5 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 9 9 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 10 12 6 13 10 13 10 13 1 11 1 11 2 3 4 2 3 4 8 13 8 13 5 14 5 14 6 7 6 0.0014 -179.9988 -179.9984 0.004 179.9992 -0.0011 -0.0022 179.9975 179.992 -0.0057 -0.0078 179.9945 -120.0222 0.0017 120.029 59.9776 -179.9985 -59.9712 0.0064 -179.9934 -179.9958 0.0045 0.0014 -179.9991 180.0011 0.0007 -0.003 -180.0055 179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.7955999999999 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.126966 0.000000 4.856363 2.882184 0.000000 3.113524 2.926634 2.885699 0.000000 5.433564 6.836873 6.864400 6.831680 0.000000 6.173047 6.148587 4.972500 6.149522 3.234429 0.000000 3.993580 3.707992 2.872280 3.707622 4.000987 2.566678 0.000000 3.007719 5.422057 6.478834 5.411719 2.998049 5.174518 4.211359 0.000000 2.712653 2.724146 2.799122 2.719978 4.458493 3.832529 1.351936 3.681764 0.000000 1.728131 3.223567 4.108501 3.214334 4.005660 4.447776 2.417601 2.431229 1.385559 0.000000 2.723225 4.492978 5.165546 4.484684 2.717223 4.002861 2.795340 1.416020 2.378404 1.390503 0.000000 3.049901 1.809268 1.806933 1.808568 5.951197 4.950898 2.399808 4.939853 1.494642 2.508876 3.765842 0.000000 4.008921 5.170287 5.219660 5.165096 1.730025 2.741442 2.417680 2.433086 2.728753 2.405186 1.390475 4.222196 0.000000 4.456235 4.798959 4.211346 4.797116 2.722159 1.723251 1.351907 3.682992 2.297541 2.728694 2.378416 3.640032 1.385666 0.000000 4.016568 6.353992 7.276024 6.344553 2.556498 5.279248 4.796561 1.011292 4.485581 3.342500 2.110486 5.829659 2.639334 4.012853 0.000000 2.567426 5.333541 6.735054 5.321763 4.006840 6.066493 4.795236 1.011345 4.010148 2.636448 2.110563 5.055903 3.343908 4.485902 1.753937 0.000000 0.5297896 0.2640987 0.1967977 -100.71719 -14.05057 -14.03811 -10.07884 -10.02001 -10.01493 -10.00189 -9.99904 -9.99753 -9.23124 -9.22777 -9.20717 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AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.374687 0.000000 5.118314 3.002957 0.000000 3.374788 3.047069 3.002920 0.000000 5.535590 7.051047 6.945253 7.050990 0.000000 6.383608 6.356712 5.009526 6.356833 3.297475 0.000000 4.106814 3.800572 2.865145 3.800642 4.081344 2.694393 0.000000 2.986715 5.570889 6.541684 5.570791 3.031066 5.239805 4.197044 0.000000 2.855209 2.801872 2.807688 2.801887 4.603483 3.985340 1.359502 3.734328 0.000000 1.818407 3.348592 4.170074 3.348587 4.105145 4.565434 2.402739 2.453356 1.412191 0.000000 2.762408 4.661596 5.255373 4.661548 2.786257 4.122742 2.826535 1.370511 2.473218 1.435388 0.000000 3.283986 1.875767 1.844184 1.875709 6.130404 5.119189 2.451952 5.050392 1.530828 2.597679 3.906126 0.000000 4.087323 5.308379 5.226913 5.308368 1.811355 2.795704 2.405208 2.444688 2.792140 2.436330 1.429940 4.319756 0.000000 4.571584 4.907864 4.171229 4.907932 2.828987 1.812492 1.335478 3.706980 2.343014 2.753853 2.442820 3.705096 1.403163 0.000000 3.999064 6.507625 7.329460 6.507513 2.557282 5.322673 4.786115 1.018285 4.546690 3.371949 2.075543 5.944576 2.649092 4.039023 0.000000 2.504745 5.485623 6.825878 5.485523 4.044522 6.148659 4.788782 1.018426 4.061267 2.659471 2.076010 5.171734 3.364434 4.517144 1.764757 0.000000 0.4932977 0.2515058 0.1865397 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= 181 181 181 182 182 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 6328 NPrTT= 29214 LenC2= 5138 LenP2D= 15428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.12D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3098.53979047778 -3098.50437575247 0.035414725312 -3098.62108421271 -0.116708460241 -3098.62729707691 -0.006212864200 -3098.70204216814 -0.074745091229 -3098.70847911444 -0.006436946304 -3098.70989885221 -0.001419737769 -3098.70997818143 -0.000079329224 -3098.70999630394 -0.000018122508 -3098.71042487593 -0.000428571986 -3098.71042492610 -0.000000050169 -3098.71042471291 0.000000213189 -3098.71042543111 -0.000000718199 -3098.71042550485 -0.000000073748 -3098.71042550730 -0.000000002450 -3098.71042550747 -0.000000000162 -3098.71042550745 0.000000000019 -3098.71042550747 -0.000000000027 -3098.71042551 18 3.090545951806e+03 -1.066346592182e+04 2.816484401031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378950. IVT= 131862 IEndB= 131862 NGot= 2818572288 MDV= 2646787771 LenX= 2646787771 LenY= 2646750466 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29902145e+00 -1.72445588e+00 4.97281559e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 7 7 6 6 6 6 6 6 1 1 -0.007477429 -0.040668381 0.000251377 -0.011345880 -0.011808081 0.028981009 0.001900574 0.023597980 -0.000330202 -0.011984680 -0.011414659 -0.029227475 0.035826210 -0.003890610 0.000011487 0.026509336 0.032429362 -0.000003861 0.008200314 -0.009903798 0.000075074 -0.013615107 0.028591251 -0.000000903 -0.011302753 0.020707186 0.000169528 -0.001606018 0.020279777 0.000040306 0.031951539 -0.067910004 0.000005308 -0.009082983 0.006016814 0.000067642 -0.011769809 0.017766150 0.000007826 -0.028062299 0.000596648 -0.000047119 0.005191207 -0.000204801 -0.000003821 -0.003332222 -0.004184834 0.000003824 0.067910004 0.018678953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3098.73565715775 -3098.73572254572 -0.000065387973 -3098.73571792254 0.000004623181 -3098.73572422433 -0.000006301788 -3098.73592296598 -0.000198741645 -3098.73592232558 0.000000640396 -3098.73592317173 -0.000000846152 -3098.73592345907 -0.000000287336 -3098.73592354988 -0.000000090811 -3098.73592355055 -0.000000000669 -3098.73592355068 -0.000000000126 -3098.73592355066 0.000000000012 -3098.73592355057 0.000000000089 -3098.73592355 13 3.089474107693e+03 -1.056837870891e+04 2.769602173132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378950. IVT= 131862 IEndB= 131862 NGot= 2818572288 MDV= 2646787771 LenX= 2646787771 LenY= 2646750466 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.747741 -100.745837 -100.725949 -100.725939 -100.724096 -100.723390 -14.061119 -14.046040 -10.091652 -10.030957 -10.025920 -10.013673 -10.012137 -10.011192 -9.226471 -9.224734 -9.204643 -9.204626 -9.202786 -9.202244 -7.052435 -7.050676 -7.038250 -7.038178 -7.036476 -7.036453 -7.031364 -7.031353 -7.029926 -7.028465 -7.016335 -7.016324 -7.016134 -7.016123 -7.014440 -7.014364 -7.013807 -7.013319 -0.941649 -0.903750 -0.865454 -0.833876 -0.820744 -0.794541 -0.766014 -0.764826 -0.742332 -0.717063 -0.639661 -0.610039 -0.577114 -0.553054 -0.513941 -0.479914 -0.461165 -0.455696 -0.448531 -0.431413 -0.421654 -0.416369 -0.393236 -0.368831 -0.354485 -0.329883 -0.319158 -0.316923 -0.303964 -0.303526 -0.303021 -0.290888 -0.287207 -0.280806 -0.278261 -0.266656 -0.251416 -0.250353 -0.236485 -0.112067 -0.095597 -0.081734 -0.073473 -0.060135 -0.046129 -0.027112 -0.009386 0.042794 0.060048 0.083339 0.124894 0.159921 0.182095 0.196663 0.205570 0.223899 0.231190 0.255499 0.282763 0.298860 0.307157 0.307792 0.323770 0.326627 0.348120 0.358798 0.360819 0.368931 0.385051 0.401105 0.409165 0.418048 0.442874 0.465914 0.482695 0.489547 0.507900 0.541074 0.548547 0.565404 0.595535 0.605133 0.608763 0.612910 0.635445 0.644371 0.648191 0.654199 0.660920 0.684546 0.705905 0.709031 0.710540 0.737286 0.742059 0.755605 0.768529 0.777538 0.800049 0.814592 0.844827 0.854870 0.892671 0.944130 0.944686 0.967546 0.998893 1.021338 1.046147 1.077422 1.117104 1.128222 1.155943 1.201348 1.389070 1.407664 5.813512 5.821873 5.829813 5.837924 5.856147 5.864743 5.866483 5.868476 5.875240 5.888070 5.888696 5.889053 5.895287 5.897867 5.909724 5.919070 5.931644 5.975009 8.571290 8.681276 8.724505 8.762127 8.844505 8.908466 22.225240 22.457906 22.497077 22.544681 22.613892 22.685055 31.443768 31.495790 217.445079 217.559289 217.607966 217.660701 217.755136 217.828683 137.016854 137.016791 137.016909 137.016910 137.016856 137.016810 22.046073 22.044283 15.961923 15.955952 15.956405 15.955547 15.954934 15.954687 21.398551 21.398329 21.398252 21.398266 21.398336 21.398321 20.479306 20.479163 20.498357 20.497786 20.498165 20.497401 20.478320 20.478327 20.477735 20.478585 20.498032 20.498050 20.498165 20.498188 20.497585 20.498163 20.498932 20.498642 1.823809 1.934933 2.189122 2.543889 2.624948 2.804601 3.153887 3.150693 2.251128 2.493261 2.179482 1.917738 2.189698 1.459320 1.876854 1.648678 1.959667 2.075415 1.536323 2.176170 1.583852 2.139099 2.195330 1.486678 1.725870 2.258357 2.172649 2.350114 2.308122 2.350405 2.268991 2.416977 2.378922 2.517898 2.544248 2.625617 2.088456 2.361630 1.804333 2.048423 3.029558 1.940322 2.791104 2.734763 2.803368 2.379512 3.025181 1.605132 2.279764 1.449595 2.046369 2.361297 1.049093 1.622580 1.463687 1.672103 1.310607 1.541134 2.326787 1.654555 1.483109 2.145822 2.517908 2.189458 2.034890 1.704721 2.337575 2.123293 2.462215 2.362012 1.691706 1.787605 2.317366 2.427943 3.108590 2.086385 3.410721 3.009284 3.023812 3.106713 3.175502 3.078933 2.962585 2.881945 2.936606 2.935512 2.860272 3.153443 2.924252 2.961617 3.054468 3.050835 2.974206 2.978186 3.115654 2.743241 3.342507 3.060279 3.055276 2.983592 2.926768 3.170312 3.069234 3.839199 2.933632 3.101675 3.394902 3.158910 3.051544 3.654535 3.764891 3.103052 3.639390 4.061491 3.982828 3.901538 16.520003 16.528671 16.516901 16.524427 16.563667 16.521823 16.546858 16.514442 16.558648 16.512191 16.560070 16.554380 16.580286 16.564122 16.563651 16.510206 16.509777 16.508690 34.750212 34.777123 34.800521 34.846272 34.898625 34.934183 57.407739 57.405351 57.402248 57.394054 57.395796 57.384870 80.071593 80.070123 561.657414 561.780358 561.834328 561.902532 562.012915 562.086669 3.089474107693D+03 PT847.300S 2017-07-12T15:24:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl N N C C C C C C H H 0.061788 0.153388 0.183625 0.153804 0.044612 0.081103 0.070401 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74385 1.22398 0.97519 1.00930 1.09494 0.93278 1.79812 1.78627 1.80264 0.22738 0.22851 0.22748 0.86718 0.71457 0.92022 0.84885 0.64231 0.95751 0.74388 1.22396 0.97496 1.01110 1.09524 0.91174 1.79944 1.79952 1.78747 0.22764 0.22756 0.22887 0.88051 0.88243 0.72531 0.88945 0.86366 0.62609 0.74388 1.22395 0.97517 1.01036 1.10171 0.89934 1.80212 1.78106 1.80320 0.22702 0.22940 0.22706 0.91949 0.64346 0.93179 0.91015 0.48296 0.93205 0.74388 1.22396 0.97496 1.01110 1.09524 0.91173 1.79945 1.79949 1.78750 0.22764 0.22756 0.22887 0.88058 0.88206 0.72564 0.88952 0.86309 0.62655 0.74385 1.22399 0.97509 1.00949 1.09469 0.92858 1.78119 1.80321 1.80263 0.22894 0.22688 0.22759 0.64957 0.93321 0.91899 0.54712 0.94084 0.96289 0.74386 1.22398 0.97512 1.00951 1.09869 0.91008 1.79871 1.78625 1.80202 0.22727 0.22851 0.22765 0.87569 0.71446 0.91078 0.84664 0.62988 0.95941 1.15965 0.83038 0.88308 0.72028 0.97020 1.09140 0.89703 -0.10031 0.18687 0.28192 1.15903 0.83137 0.81540 0.75302 0.99934 0.96281 1.19632 0.22045 0.19011 0.52553 1.17434 0.81405 0.76061 0.26224 0.87153 0.87624 0.82675 -0.27283 0.05456 0.20632 1.17438 0.81390 0.72791 0.78031 0.86596 0.80787 0.88948 -0.00529 0.02589 0.26470 1.17439 0.81406 0.77032 0.20211 0.90771 0.87025 0.79359 -0.29458 -0.11847 0.16848 1.17482 0.81368 0.69891 1.12810 0.87352 0.76306 0.74841 0.17160 0.21234 0.17866 1.17436 0.81395 0.72861 0.73814 0.75762 0.92051 0.89519 -0.05045 -0.07325 0.26350 1.17435 0.81409 0.74402 0.64317 0.87919 0.83889 0.83620 0.17710 0.02388 0.21884 0.48404 0.18035 0.48322 0.18055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl N N C C C C C C H H -0.001088 0.101147 0.155831 0.101185 0.001256 0.031484 0.079491 -0.653385 0.426201 -0.345099 0.712148 -0.763094 -0.168180 -0.349738 0.335608 0.336234 0.00000 1.23758193e+00 -1.76605475e+00 1.62705843e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1456 -4.4889 0.0041 5.4813 -122.3593 -115.0556 -122.5658 -8.2802 0.0072 -0.0071 -2.3657 4.9379 -2.5722 -8.2802 0.0072 -0.0071 106.5640 -65.3832 0.0873 44.2316 -30.8664 0.0534 20.8736 -7.4287 0.0687 -0.0221 -4204.2024 -1888.8506 -457.8176 -154.0524 -0.1644 -162.1076 0.5233 -0.2519 0.7463 -975.8335 -781.4252 -430.7715 0.1654 0.0232 -16.6411 0 -3098.7359236 5.274E-9 9.593E-5 -1.758866,3.6712384,-1.9123724,-6.1561309,0.0053166,-0.0052583 C01 [X(C6H2Cl6N2)] 1.2375819 -1.7660547 0.0016271 @ -0.000058331 -0.000053691 -0.000003264 0.000003062 -0.000046624 0.000058130 0.000014625 -0.000015930 -0.000000743 0.000002602 -0.000052915 -0.000065943 -0.000143539 0.000041020 0.000001231 0.000003846 0.000033590 0.000000707 0.000077153 0.000265463 0.000000573 0.000037137 -0.000023612 0.000000689 -0.000213674 -0.000319978 0.000000244 0.000103578 0.000048255 0.000001188 -0.000045595 0.000079729 0.000000363 -0.000014389 0.000125063 0.000011895 0.000319678 -0.000145096 -0.000000220 -0.000098692 0.000028729 -0.000004592 0.000015001 0.000027236 -0.000000037 -0.000002462 0.000008760 -0.000000218 312.7955999999999 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000138402 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H2Cl6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.7955999999999 0 1 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16214.inp" -scrdir="/scratch/" chk=000138402-Freq.chk nprocshared=8 mem=21GB #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 000138402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 2 2 0 0 0 0 0 0 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 (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| 0.000391 0.000108 0.005171 0.001337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.5666332967 192 416 192 77 77 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.7955999999999 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.374687 0.000000 5.118313 3.002957 0.000000 3.374788 3.047069 3.002920 0.000000 5.535589 7.051046 6.945252 7.050990 0.000000 6.383607 6.356711 5.009526 6.356833 3.297474 0.000000 4.106813 3.800572 2.865145 3.800642 4.081344 2.694393 0.000000 2.986714 5.570889 6.541683 5.570791 3.031067 5.239805 4.197043 0.000000 2.855209 2.801871 2.807687 2.801887 4.603483 3.985340 1.359501 3.734328 0.000000 1.818406 3.348591 4.170073 3.348587 4.105145 4.565434 2.402739 2.453356 1.412192 0.000000 2.762408 4.661595 5.255372 4.661548 2.786258 4.122742 2.826534 1.370512 2.473218 1.435388 0.000000 3.283986 1.875767 1.844184 1.875709 6.130404 5.119189 2.451952 5.050392 1.530827 2.597679 3.906125 0.000000 4.087322 5.308378 5.226913 5.308369 1.811354 2.795704 2.405207 2.444688 2.792141 2.436331 1.429940 4.319756 0.000000 4.571584 4.907863 4.171229 4.907933 2.828986 1.812491 1.335479 3.706980 2.343015 2.753853 2.442820 3.705096 1.403162 0.000000 3.999064 6.507625 7.329459 6.507514 2.557282 5.322673 4.786114 1.018286 4.546691 3.371950 2.075544 5.944576 2.649092 4.039023 0.000000 2.504745 5.485623 6.825878 5.485524 4.044523 6.148660 4.788782 1.018427 4.061268 2.659471 2.076010 5.171734 3.364434 4.517144 1.764757 0.000000 C6H2Cl6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.7955999999999 AuxInfo=1/0/N:10,13,11,9,14,12,1,5,6,2,3,4,8,7/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:16ClClClClClClN2NC3C3C3CC3C3HH/rB:;;;;;;;s7;s1s9;s8s10;s2s3s4s9;s5s11;s6s7s13;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.4932978 0.2515058 0.1865397 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= 6328 NPrTT= 29214 LenC2= 5138 LenP2D= 15428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.12D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 181 181 181 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3098.56940891539 -3098.08431612052 0.485092794868 -3098.65974551307 -0.575429392549 -3098.65768684073 0.002058672339 -3098.64049987669 0.017186964036 -3098.73104793264 -0.090548055952 -3098.73488772820 -0.003839795560 -3098.73572901040 -0.000841282194 -3098.73588223091 -0.000153220517 -3098.73589321900 -0.000010988090 -3098.73592824271 -0.000035023701 -3098.73592817558 0.000000067128 -3098.73592827106 -0.000000095479 -3098.73592866005 -0.000000388996 -3098.73592871021 -0.000000050159 -3098.73592871357 -0.000000003361 -3098.73592871387 -0.000000000295 -3098.73592871383 0.000000000033 -3098.73592871382 0.000000000011 -3098.73592871 19 3.089473826465e+03 -1.056837818993e+04 2.769601801453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379254. IVT= 132166 IEndB= 132166 NGot= 2818572288 MDV= 2646787467 LenX= 2646787467 LenY= 2646750162 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= 18528 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175252410. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.74D-14 1.96D-09 XBig12= 4.10D+02 8.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.74D-14 1.96D-09 XBig12= 1.26D+02 2.18D+00. 48 vectors produced by pass 2 Test12= 1.74D-14 1.96D-09 XBig12= 1.28D+00 1.49D-01. 48 vectors produced by pass 3 Test12= 1.74D-14 1.96D-09 XBig12= 4.03D-03 7.95D-03. 48 vectors produced by pass 4 Test12= 1.74D-14 1.96D-09 XBig12= 3.98D-06 2.68D-04. 25 vectors produced by pass 5 Test12= 1.74D-14 1.96D-09 XBig12= 1.35D-09 4.50D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.96D-09 XBig12= 3.42D-13 8.69D-08. 1 vectors produced by pass 7 Test12= 1.74D-14 1.96D-09 XBig12= 6.23D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.406 -11.550 166.278 0.003 0.001 78.411 335.173 -29.423 364.007 0.008 0.003 141.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.600S 2017-07-12T15:26:17.000+02:00 -100.74774 -100.74585 -100.72595 -100.72594 -100.72410 -100.72340 -14.06112 -14.04604 -10.09166 -10.03096 -10.02593 -10.01367 -10.01215 -10.01119 -9.22647 -9.22475 -9.20464 -9.20463 -9.20279 -9.20225 -7.05243 -7.05069 -7.03825 -7.03817 -7.03649 -7.03647 -7.03137 -7.03135 -7.02993 -7.02848 -7.01634 -7.01633 -7.01614 -7.01613 -7.01445 -7.01437 -7.01381 -7.01333 -0.94165 -0.90375 -0.86546 -0.83388 -0.82075 -0.79455 -0.76601 -0.76483 -0.74234 -0.71706 -0.63966 -0.61004 -0.57712 -0.55306 -0.51395 -0.47992 -0.46117 -0.45570 -0.44853 -0.43141 -0.42166 -0.41637 -0.39324 -0.36883 -0.35448 -0.32989 -0.31916 -0.31691 -0.30397 -0.30352 -0.30302 -0.29089 -0.28722 -0.28080 -0.27827 -0.26666 -0.25142 -0.25036 -0.23649 -0.11207 -0.09560 -0.08174 -0.07348 -0.06014 -0.04613 -0.02711 -0.00939 0.04279 0.06005 0.08333 0.12489 0.15992 0.18204 0.19667 0.20557 0.22387 0.23113 0.25551 0.28275 0.29885 0.30714 0.30778 0.32377 0.32661 0.34812 0.35879 0.36080 0.36892 0.38504 0.40110 0.40915 0.41806 0.44287 0.46595 0.48270 0.48955 0.50790 0.54108 0.54855 0.56541 0.59551 0.60513 0.60873 0.61289 0.63542 0.64440 0.64818 0.65419 0.66088 0.68456 0.70590 0.70897 0.71052 0.73725 0.74206 0.75560 0.76852 0.77755 0.80008 0.81458 0.84480 0.85482 0.89267 0.94410 0.94469 0.96754 0.99887 1.02134 1.04612 1.07740 1.11706 1.12821 1.15592 1.20137 1.38906 1.40769 5.81350 5.82187 5.82980 5.83788 5.85615 5.86474 5.86649 5.86843 5.87523 5.88807 5.88869 5.88907 5.89527 5.89785 5.90974 5.91908 5.93159 5.97501 8.57129 8.68126 8.72451 8.76212 8.84448 8.90844 22.22524 22.45790 22.49707 22.54468 22.61389 22.68505 31.44377 31.49579 217.44508 217.55929 217.60796 217.66070 217.75512 217.82868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl N N C C C C C C H H -0.001011 0.101179 0.155764 0.101217 0.001273 0.031430 0.079508 -0.653309 0.426203 -0.345186 0.712086 -0.763139 -0.168239 -0.349579 0.335579 0.336223 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 Cl Cl Cl Cl Cl Cl N N C C C C C C -0.001011 0.101179 0.155764 0.101217 0.001273 0.031430 0.079508 0.018493 0.426203 -0.345186 0.712086 -0.763139 -0.168239 -0.349579 0.00000 1.06761859e+00 1.87378099e+00 1.50248399e-04 1.83406271e+02 -1.15503789e+01 1.66278075e+02 2.53149698e-03 1.10015997e-03 7.84106232e+01 -7.3635 -4.7909 0.0008 0.0008 0.0027 2.3296 35.9850 43.6911 103.6351 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 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 35.9778 43.6625 103.6335 113.0343 117.8650 167.2262 192.0923 195.1817 200.2590 234.8603 266.3211 278.7584 295.9013 311.9392 327.9930 356.8994 378.5956 403.5177 515.7425 524.7818 545.5963 559.5375 583.7895 590.3991 609.1852 703.8112 719.6454 754.0446 761.9214 875.8252 995.0738 1054.8148 1083.8627 1252.7561 1341.3726 1399.1425 1438.1531 1523.8030 1553.3537 1628.5677 3528.1131 3672.2384 24.2188 29.7330 9.3560 14.2444 25.9245 30.9652 31.8578 30.4265 15.5407 22.0070 18.8385 20.2455 9.6785 21.0009 5.0415 19.7988 8.1615 14.8847 1.0671 15.5815 1.2245 10.0041 12.6305 5.1592 11.3738 12.2180 9.9336 11.1324 12.1197 11.3571 11.1237 9.4589 1.6311 11.4043 6.7382 11.7348 8.2611 8.8530 3.5357 1.4699 1.0452 1.1044 0.0185 0.0334 0.0592 0.1072 0.2122 0.5102 0.6926 0.6829 0.3672 0.7152 0.7872 0.9269 0.4993 1.2040 0.3195 1.4859 0.6892 1.4280 0.1672 2.5282 0.2148 1.8454 2.5362 1.0596 2.4869 3.5658 3.0311 3.7293 4.1453 5.1328 6.4895 6.2007 1.1290 10.5451 7.1432 13.5347 10.0670 12.1115 5.0265 2.2969 7.6653 8.7751 0.6609 0.0016 0.8775 1.0335 0.4959 0.7104 0.7171 0.0056 1.3385 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