Gaussian 09 GINC-KIMIK2152 CBGUSER 000007255 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 133.5346 0 1 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18206.inp" -scrdir="/scratch/" chk=000007255.chk nprocshared=12 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 000007255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 9 9 4 6 16 17 4 5 9 7 8 10 7 8 11 12 13 14 15 1.7261 1.4102 1.0113 1.0113 1.3948 1.3949 1.4945 1.3948 1.3948 1.0868 1.3949 1.3949 1.0881 1.087 1.0951 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 4 4 5 1 1 3 3 3 8 2 2 7 4 4 6 5 5 6 3 3 3 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 17 17 5 9 9 3 7 7 8 10 10 7 8 8 6 11 11 6 12 12 13 14 15 14 15 15 120.034 120.0532 119.9127 120.0007 121.6503 118.3489 121.2828 118.7146 120.0026 120.0017 121.0335 118.9647 120.0198 119.9813 119.9989 119.9995 120.2121 119.7883 119.9965 119.3129 120.6906 110.574 110.5747 111.8684 109.4899 107.0997 107.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 8 8 2 2 7 7 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 8 7 8 1 7 1 7 8 10 8 10 13 14 15 13 14 15 6 11 6 11 6 12 6 12 4 11 4 11 5 12 5 12 -179.9542 0.0551 -0.0534 179.956 -179.9836 -0.0095 -0.0244 179.9497 0.0 179.9939 -179.9606 0.0334 -60.7477 60.6884 179.9728 119.2122 -119.3517 -0.0673 179.989 -0.0131 0.0142 -179.9879 0.0047 179.9986 -179.9893 0.0046 179.9998 0.0019 -0.0095 179.9926 179.9907 -0.0031 0.0 -179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2658 LenP2D= 9468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.76D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.01557 0.01557 0.01589 0.01968 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.07232 0.07247 0.13910 0.16000 0.16000 0.16000 0.16000 0.16012 0.16071 0.16296 0.16406 0.22519 0.23769 0.25000 0.25031 0.25156 0.27505 0.33855 0.34235 0.34280 0.34314 0.35065 0.35201 0.35224 0.42069 0.42863 0.44277 0.45748 0.45753 0.46172 0.46521 0.46601 0.50978 RFO step: Lambda=-3.75785918D-06. 1 2 0.00080993 0.00000056 0.00000046 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46766 2.63799 1.91871 1.91868 2.67577 2.68409 2.86401 2.65314 2.66111 2.07285 2.69226 2.69278 2.06926 2.07211 2.09021 2.09020 2.08527 2.10712 2.11235 2.06371 2.00861 2.14673 2.12784 2.07436 2.04204 2.16679 2.14524 2.06043 2.07752 2.10423 2.11504 2.06392 2.08312 2.09520 2.10487 2.09870 2.09370 2.09078 1.94674 1.94673 1.92994 1.85935 1.88911 1.88913 -3.14137 0.00026 -0.00026 3.14137 -3.14158 -0.00002 0.00005 -3.14157 0.00002 -3.14156 3.14158 -0.00001 -1.03905 1.03777 3.14096 2.10258 -2.10379 -0.00059 3.14156 -0.00002 -0.00001 -3.14158 0.00000 3.14159 3.14158 -0.00002 -3.14153 0.00004 0.00002 -3.14159 3.14154 -0.00005 -0.00002 3.14158 0.00050 0.00029 -0.00006 -0.00001 -0.00067 0.00010 -0.00028 -0.00006 -0.00007 -0.00015 -0.00031 -0.00044 -0.00014 -0.00005 -0.00013 -0.00013 -0.00008 -0.00005 -0.00004 0.00009 0.00014 0.00020 -0.00034 0.00003 -0.00017 0.00015 -0.00033 0.00034 -0.00001 -0.00004 -0.00014 0.00018 -0.00023 0.00016 0.00006 0.00009 -0.00011 0.00001 -0.00001 -0.00001 0.00017 0.00012 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 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 0.00247 -0.00024 0.00001 -0.00002 -0.00049 0.00008 -0.00064 -0.00061 -0.00036 0.00001 0.00014 -0.00013 -0.00025 -0.00010 -0.00013 -0.00013 -0.00024 0.00030 0.00015 -0.00045 -0.00093 0.00059 0.00034 -0.00058 -0.00066 0.00124 0.00019 -0.00011 -0.00008 0.00023 0.00004 -0.00027 -0.00054 0.00022 0.00031 0.00030 -0.00006 -0.00024 -0.00016 -0.00017 0.00011 -0.00008 0.00016 0.00016 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00018 -0.00015 0.00001 0.00018 -0.00015 0.00002 -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 0.00048 0.00078 -0.00012 0.00001 -0.00109 0.00030 -0.00040 0.00029 0.00016 -0.00041 -0.00070 -0.00077 -0.00021 -0.00005 -0.00025 -0.00025 -0.00001 -0.00052 -0.00030 0.00082 0.00111 0.00047 -0.00158 0.00040 -0.00038 -0.00001 -0.00147 0.00183 -0.00036 -0.00030 -0.00057 0.00087 -0.00084 0.00075 0.00009 0.00034 -0.00060 0.00026 0.00024 0.00025 0.00059 0.00132 -0.00123 -0.00124 -0.00006 -0.00008 0.00007 0.00005 -0.00001 0.00002 -0.00008 -0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00089 0.00111 0.00011 -0.00095 0.00104 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 0.00295 0.00054 -0.00011 0.00000 -0.00158 0.00039 -0.00104 -0.00032 -0.00019 -0.00040 -0.00057 -0.00090 -0.00046 -0.00015 -0.00037 -0.00037 -0.00025 -0.00022 -0.00014 0.00037 0.00018 0.00106 -0.00124 -0.00019 -0.00104 0.00123 -0.00128 0.00172 -0.00044 -0.00007 -0.00053 0.00060 -0.00138 0.00097 0.00040 0.00064 -0.00066 0.00002 0.00007 0.00008 0.00070 0.00124 -0.00108 -0.00108 -0.00008 -0.00010 0.00010 0.00008 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00071 0.00096 0.00012 -0.00077 0.00090 0.00006 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 3.47061 2.63852 1.91860 1.91867 2.67419 2.68448 2.86297 2.65282 2.66092 2.07245 2.69169 2.69188 2.06880 2.07196 2.08983 2.08982 2.08503 2.10690 2.11221 2.06408 2.00879 2.14779 2.12661 2.07417 2.04100 2.16802 2.14396 2.06215 2.07708 2.10415 2.11451 2.06452 2.08174 2.09617 2.10527 2.09935 2.09304 2.09079 1.94681 1.94681 1.93064 1.86059 1.88804 1.88805 -3.14146 0.00015 -0.00016 3.14145 -3.14158 0.00000 -0.00002 3.14157 0.00000 -3.14159 -3.14157 0.00003 -1.03976 1.03873 3.14109 2.10181 -2.10289 -0.00053 3.14158 -0.00001 -0.00001 3.14159 -0.00001 -3.14159 3.14159 0.00000 -3.14157 0.00002 0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000669 0.000159 0.002352 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.775732e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 9 9 4 6 16 17 4 5 9 7 8 10 7 8 11 12 13 14 15 1.835 1.396 1.0153 1.0153 1.416 1.4204 1.5156 1.404 1.4082 1.0969 1.4247 1.425 1.095 1.0965 1.1061 1.1061 1.1035 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 6 16 4 4 5 1 1 3 3 3 8 2 2 7 4 4 6 5 5 6 3 3 3 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 17 17 5 9 9 3 7 7 8 10 10 7 8 8 6 11 11 6 12 12 13 14 15 14 15 15 120.7292 121.029 118.2418 115.0847 122.9987 121.9165 118.852 117.0002 124.1477 122.9131 118.054 119.033 120.5633 121.1829 118.2538 119.3538 120.0461 120.6 120.2468 119.9604 119.7927 111.54 111.5396 110.5774 106.5331 108.238 108.2392 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 8 8 2 2 7 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 8 7 8 1 7 1 7 8 10 8 10 13 14 15 13 14 15 6 11 6 11 6 12 6 12 4 11 4 11 5 12 5 -179.9874 0.0148 -0.0148 179.9873 -179.9992 -0.0009 0.0027 180.001 0.0012 -179.9984 -180.0008 -0.0003 -59.5333 59.4598 179.9639 120.4688 -120.5381 -0.034 179.998 -0.0009 -0.0004 180.0007 -0.0002 -180.0004 179.9994 -0.0009 -179.9965 0.0024 0.0014 -179.9997 179.9968 -0.003 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 133.5346 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.116203 0.000000 2.724967 4.199881 0.000000 1.726137 3.705072 1.394813 0.000000 4.016344 3.704780 1.394872 2.415947 0.000000 3.993026 1.410200 2.789681 2.415947 2.415940 0.000000 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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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22406 0.97431 1.00979 1.08718 0.91921 1.79398 1.79289 1.80220 0.22748 0.22761 0.22765 0.81771 0.80389 0.91348 0.75428 0.72878 0.96552 1.15902 0.83144 0.80861 0.75678 0.94282 0.97598 1.23787 0.20049 0.21362 0.58516 1.17429 0.81402 0.75343 0.30888 0.91629 0.90029 0.80921 -0.08821 -0.38246 0.19906 1.17434 0.81386 0.74456 0.67576 0.87800 0.88004 0.84930 0.06777 -0.00832 0.26017 1.17437 0.81403 0.75451 0.52414 0.92289 0.93897 0.76616 0.08757 0.19156 0.24811 1.17440 0.81409 0.77053 0.28012 0.83726 0.95001 0.79123 -0.09096 -0.26051 0.17892 1.17424 0.81409 0.74294 0.50463 0.90371 0.93167 0.83206 0.08761 0.17794 0.25502 1.17427 0.81413 0.74579 0.51357 0.93340 0.91037 0.81565 0.19443 0.07292 0.26596 1.17415 0.81430 0.72399 0.71126 0.88919 0.93013 0.93338 0.14981 0.25037 0.23587 0.52048 0.24025 0.51589 0.24076 0.51946 0.25574 0.51185 0.25066 0.51192 0.25057 0.51600 0.26121 0.49763 0.19939 0.49792 0.20012 2.6733 -0.8102 -0.0015 2.7933 -49.4466 -55.4781 -64.4092 4.2447 -0.0098 -0.0019 6.9981 0.9666 -7.9646 4.2447 -0.0098 -0.0019 86.0200 -38.0771 0.0016 26.7278 -12.6772 -0.0319 7.5306 -10.4277 -0.0005 -0.0044 -1052.8036 -639.8858 -76.1734 68.9728 -0.0867 79.6169 0.0080 -0.0018 -0.0004 -284.8798 -229.6647 -135.3965 -0.0166 -0.0003 17.9777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.215798 0.000000 2.807094 4.293978 0.000000 1.835007 3.721843 1.415954 0.000000 4.099266 3.738284 1.420361 2.393251 0.000000 4.110061 1.395962 2.898020 2.441700 2.456645 0.000000 2.770861 2.449694 2.491564 1.403979 2.808980 1.424682 0.000000 4.622152 2.457458 2.484769 2.787636 1.408200 1.424957 2.445862 0.000000 3.144861 5.809541 1.515568 2.576695 2.567200 4.413580 3.885501 3.874916 0.000000 4.969649 4.618705 2.164737 3.390940 1.096904 3.444267 3.905862 2.164605 2.755950 0.000000 2.868833 2.704396 3.469789 2.170183 3.903690 2.194764 1.095003 3.447834 4.746850 5.000595 0.000000 5.718656 2.703478 3.468346 3.884051 2.174310 2.187583 3.443906 1.096511 4.741290 2.488158 4.363860 0.000000 3.056234 6.301314 2.179755 2.912232 3.303444 4.929527 4.248484 4.528394 1.106090 3.530226 4.991456 5.422496 0.000000 3.055230 6.301311 2.179746 2.911760 3.303826 4.929507 4.248140 4.528669 1.106084 3.530876 4.990949 5.422917 1.772895 0.000000 4.243427 6.280710 2.165691 3.476267 2.659935 4.908815 4.657166 4.067095 1.103480 2.385800 5.613897 4.736646 1.790274 1.790282 0.000000 6.140397 1.015336 4.892854 4.541953 4.073444 2.104309 3.372455 2.675092 6.389238 4.781263 3.716527 2.490008 6.936160 6.936247 6.716861 0.000000 5.285386 1.015319 4.893723 4.060628 4.560065 2.107318 2.667723 3.380050 6.391418 5.511706 2.491502 3.715635 6.806248 6.806054 6.982116 1.742814 0.000000 2.1860953 1.0310432 0.7037001 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2648 LenP2D= 9392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.50D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -785.612285598644 -785.670440651513 -0.058155052868 -785.814820448995 -0.144379797482 -785.810627188874 0.004193260121 -785.827499352628 -0.016872163754 -785.828463094864 -0.000963742237 -785.828477802212 -0.000014707348 -785.828483202318 -0.000005400105 -785.828406276582 0.000076925736 -785.828406152283 0.000000124299 -785.828406390406 -0.000000238124 -785.828406475554 -0.000000085148 -785.828406478203 -0.000000002649 -785.828406478424 -0.000000000221 -785.828406478460 -0.000000000035 -785.828406478464 -0.000000000005 -785.828406478 16 7.833892123864e+02 -2.829159647356e+03 7.708651708325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504957. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05175087e+00 -3.18738678e-01 -5.79075664e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.031675483 0.030482404 0.000000727 -0.011123660 -0.001848427 -0.000006895 -0.024149886 -0.013777769 0.000030182 0.033537111 -0.020808866 0.000018063 0.014251322 0.000859486 -0.000007926 0.033648779 0.008193043 0.000011832 -0.004571199 0.016463713 -0.000020725 0.001872882 -0.019210009 -0.000006011 -0.007365469 -0.002614167 0.000049064 -0.004292698 -0.004224208 -0.000000360 0.000642483 0.005312478 -0.000000828 0.005971628 -0.003240536 -0.000000395 -0.007351020 0.003810401 0.002914910 -0.007414486 0.003844019 -0.002979404 0.001488953 -0.005030327 -0.000004124 0.003398814 -0.000610277 0.000001401 0.003131928 0.002399041 0.000000488 0.033648779 0.011581756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.838266051023 -785.838332971810 -0.000066920787 -785.838322833644 0.000010138166 -785.838342872036 -0.000020038393 -785.838343126810 -0.000000254774 -785.838343215385 -0.000000088574 -785.838343221457 -0.000000006073 -785.838343221792 -0.000000000334 -785.838343221886 -0.000000000094 -785.838343221899 -0.000000000014 -785.838343222 10 7.828238732339e+02 -2.810044712077e+03 7.616781192168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504123. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -100.691536 -14.010976 -9.955693 -9.955194 -9.911330 -9.905744 -9.905487 -9.900933 -9.886961 -9.170626 -6.996115 -6.982851 -6.982431 -0.844277 -0.793019 -0.741995 -0.689509 -0.661723 -0.611801 -0.553856 -0.533605 -0.479544 -0.468478 -0.417684 -0.405625 -0.383314 -0.374528 -0.370652 -0.338197 -0.337506 -0.321302 -0.304567 -0.294874 -0.258335 -0.255053 -0.213548 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 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H H H -0.080782 -0.701773 0.517781 -0.235559 -0.378196 0.522078 -0.422646 -0.428593 -0.797560 0.227496 0.245176 0.218260 0.240859 0.240858 0.217672 0.306952 0.307975 0.00000 1.26329916e+00 -4.05633615e-01 -3.99917669e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2110 -1.0310 -0.0010 3.3725 -47.9520 -56.1845 -64.9808 5.3823 -0.0043 -0.0013 8.4204 0.1879 -8.6083 5.3823 -0.0043 -0.0013 91.6095 -39.8408 -0.0247 28.8134 -13.5811 -0.0236 8.1227 -10.6970 -0.0119 -0.0003 -1073.5297 -664.2599 -77.3267 80.6049 0.0199 87.6222 -0.0135 0.0715 -0.0155 -297.9327 -239.8194 -140.2606 -0.0154 0.0219 19.4316 0 -785.8383432 9.93E-9 3.38E-4 6.2603872,0.1396923,-6.4000795,4.0015873,-0.0031698,-0.00094 C01 [X(C7H8Cl1N1)] 1.2632992 -0.4056336 -0.0003999 @ -0.000303558 0.000399003 -0.000000650 0.000450318 0.000048401 -0.000005046 0.000009845 0.001182071 -0.000004559 0.000314792 -0.001290586 0.000002564 -0.000302931 -0.000671635 -0.000000865 -0.000849388 -0.000377187 0.000001888 0.000206136 0.000307031 0.000000919 0.000164728 0.000576238 0.000000826 0.000265710 0.000158614 0.000001462 0.000197920 0.000109071 0.000000082 0.000020493 -0.000148132 0.000000104 -0.000082355 -0.000005629 0.000000174 0.000103996 -0.000179914 -0.000014234 0.000104105 -0.000181555 0.000013778 -0.000145521 0.000090744 0.000000762 -0.000091811 -0.000019635 0.000001444 -0.000062481 0.000003100 0.000001350 133.5346 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000007255 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.5346 0 1 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000007255-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 000007255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 0 0 0 0 0 0 0 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 (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| 0.001447 0.000366 0.003814 0.001520 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.986029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 479.7043534358 114 260 114 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.215799 0.000000 2.807094 4.293978 0.000000 1.835007 3.721842 1.415954 0.000000 4.099266 3.738284 1.420361 2.393251 0.000000 4.110062 1.395961 2.898021 2.441701 2.456646 0.000000 2.770861 2.449694 2.491565 1.403979 2.808981 1.424682 0.000000 4.622152 2.457458 2.484770 2.787636 1.408200 1.424958 2.445862 0.000000 3.144861 5.809541 1.515568 2.576695 2.567200 4.413581 3.885502 3.874916 0.000000 4.969649 4.618704 2.164737 3.390940 1.096904 3.444267 3.905862 2.164604 2.755951 0.000000 2.868834 2.704396 3.469789 2.170182 3.903690 2.194764 1.095002 3.447834 4.746849 5.000594 0.000000 5.718656 2.703477 3.468346 3.884051 2.174310 2.187583 3.443905 1.096510 4.741291 2.488157 4.363859 0.000000 3.056234 6.301315 2.179755 2.912232 3.303444 4.929528 4.248484 4.528394 1.106089 3.530226 4.991456 5.422496 0.000000 3.055230 6.301311 2.179745 2.911760 3.303826 4.929508 4.248140 4.528670 1.106083 3.530876 4.990949 5.422917 1.772894 0.000000 4.243427 6.280710 2.165691 3.476267 2.659935 4.908816 4.657166 4.067095 1.103480 2.385801 5.613897 4.736646 1.790274 1.790283 0.000000 6.140397 1.015336 4.892855 4.541953 4.073444 2.104309 3.372456 2.675092 6.389238 4.781262 3.716527 2.490008 6.936160 6.936247 6.716861 0.000000 5.285387 1.015320 4.893724 4.060628 4.560066 2.107317 2.667724 3.380051 6.391419 5.511705 2.491502 3.715635 6.806249 6.806054 6.982117 1.742815 0.000000 C7H8ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:9,5,8,7,3,6,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s3;s2;s4s6;s5s6;s3;s5;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 2.1860954 1.0310430 0.7037000 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= 2775 NPrTT= 13742 LenC2= 2648 LenP2D= 9392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.50D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -785.646924905321 -785.695989098708 -0.049064193387 -785.825855825003 -0.129866726296 -785.820803593967 0.005052231037 -785.836796693246 -0.015993099280 -785.838204637342 -0.001407944095 -785.838219009191 -0.000014371849 -785.838226167327 -0.000007158136 -785.838345143596 -0.000118976268 -785.838344936271 0.000000207324 -785.838345234472 -0.000000298201 -785.838345313073 -0.000000078601 -785.838345318794 -0.000000005721 -785.838345318926 -0.000000000132 -785.838345318956 -0.000000000030 -785.838345318952 0.000000000004 -785.838345319 16 7.828241854219e+02 -2.810045519351e+03 7.616786351741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22503855. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22495863. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 2.78D+02 1.10D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 5.70D+01 1.76D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 3.42D-01 7.82D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 1.69D-04 1.64D-03. 32 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.59D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.64D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 8.91D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.191 2.492 101.069 0.011 0.002 41.918 247.968 1.653 198.828 0.023 0.003 60.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.400S 2017-04-14T22:49:04.000+02:00 -100.69152 -14.01098 -9.95568 -9.95518 -9.91132 -9.90573 -9.90548 -9.90092 -9.88696 -9.17061 -6.99610 -6.98283 -6.98241 -0.84427 -0.79301 -0.74199 -0.68950 -0.66172 -0.61180 -0.55385 -0.53360 -0.47954 -0.46847 -0.41768 -0.40562 -0.38331 -0.37453 -0.37064 -0.33819 -0.33750 -0.32130 -0.30456 -0.29487 -0.25834 -0.25505 -0.21355 -0.17221 -0.03629 -0.01621 -0.00592 0.05414 0.10075 0.10236 0.11383 0.12085 0.14218 0.15391 0.16297 0.17323 0.18681 0.18741 0.23606 0.24175 0.25214 0.25468 0.29080 0.29137 0.29802 0.33980 0.34457 0.35476 0.36696 0.37692 0.37836 0.38454 0.40098 0.41128 0.42631 0.43656 0.43878 0.44288 0.49841 0.51780 0.51880 0.54772 0.55850 0.62739 0.63278 0.67068 0.69588 0.70267 0.72303 0.74249 0.81256 0.82911 0.90194 0.90751 0.92692 0.94790 0.98026 1.01207 1.07017 1.07338 1.11396 1.12843 1.13283 1.18920 1.28819 1.29014 1.40367 1.43789 5.88890 5.92476 5.94053 8.83252 22.27346 22.53123 22.57875 22.62366 22.67170 22.68674 22.78490 31.48872 217.73597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N C C C C C C C H H H H H H H H -0.080787 -0.701807 0.517874 -0.235570 -0.378273 0.522175 -0.422578 -0.428682 -0.797517 0.227491 0.245143 0.218268 0.240831 0.240830 0.217661 0.306958 0.307983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N C C C C C C C -0.080787 -0.086866 0.517874 -0.235570 -0.150782 0.522175 -0.177436 -0.210414 -0.098195 0.00000 -1.31687403e+00 1.62395137e-01 -3.99943336e-04 1.30191154e+02 2.49192723e+00 1.01069046e+02 1.11893343e-02 1.60095209e-03 4.19176392e+01 -1.5636 0.0016 0.0025 0.0034 7.5483 11.2399 120.8289 134.4708 176.7672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 120.7883 134.4629 176.7667 216.1931 282.2398 313.2061 348.7589 359.5371 389.5816 442.3748 455.2198 464.9752 581.7340 678.2841 697.3520 747.4648 807.6648 848.1723 878.2434 936.0794 989.1850 1014.7761 1037.7171 1045.6404 1154.2462 1218.0860 1271.1170 1319.1239 1367.4946 1402.3199 1425.0048 1461.5981 1476.9652 1509.3791 1565.9468 1633.7869 1645.3519 2978.0342 3055.1165 3086.7313 3118.3567 3141.8271 3149.6291 3570.1426 3709.9549 1.4226 1.7555 5.0103 5.9401 3.2838 3.0085 1.2345 1.1228 5.8223 2.7684 3.1900 5.6044 3.9877 7.2981 2.5833 4.4409 1.3677 1.6867 5.6498 1.3388 1.4955 2.7681 1.3999 1.4789 1.2311 1.8628 1.6837 2.8791 4.4964 1.2265 3.5954 1.0450 1.1208 3.7968 6.0055 2.2538 1.7869 1.0366 1.0975 1.0994 1.0870 1.0962 1.0928 1.0450 1.1041 0.0122 0.0187 0.0922 0.1636 0.1541 0.1739 0.0885 0.0855 0.5206 0.3192 0.3895 0.7139 0.7951 1.9783 0.7402 1.4619 0.5257 0.7149 2.5675 0.6912 0.8622 1.6794 0.8882 0.9527 0.9663 1.6284 1.6028 2.9517 4.9541 1.4211 4.3016 1.3152 1.4405 5.0964 8.6767 3.5444 2.8501 5.4166 6.0355 6.1716 6.2275 6.3754 6.3869 7.8475 8.9532 2.1228 1.3004 4.7579 0.2560 6.0233 7.2288 213.3213 108.2789 1.2315 4.9520 3.5787 1.2508 4.9655 9.2376 3.8720 7.4809 31.9231 46.9595 37.1951 0.1246 20.6696 39.6254 1.8338 7.1023 5.2187 5.3046 4.6014 33.4689 22.4555 8.4625 1.0123 13.1640 13.0778 131.8319 42.7604 10.3282 314.1402 36.5186 19.4948 19.2057 14.6174 25.1500 5.9595 70.8011 21.6154 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.11 0.28 -0.36 -0.43 -0.28 0.36 -0.43 0.00 0.00 0.35 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.20 -0.11 0.42 0.06 0.11 -0.41 0.06 0.00 0.00 -0.66 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.38 0.00 0.00 0.11 0.00 0.00 0.03 0.00 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