Gaussian 09 GINC-KIMIK2109 CBGUSER 000160793 EM64L-G09RevD.01 5-Sep-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 159.55199999999996 0 1 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30490.inp" -scrdir="/scratch/" chk=000160793.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 000160793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 7 7 8 8 9 11 10 3 10 11 5 6 10 7 11 8 12 9 13 9 14 15 16 1.7228 1.3592 1.3507 1.3505 1.4028 1.4049 1.3904 1.4049 1.3905 1.3953 1.0866 1.3954 1.0875 1.3936 1.0862 1.0862 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 3 3 5 2 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 10 11 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 2 4 4 5 16 16 119.3213 119.3189 119.6407 117.379 122.9803 119.6453 117.3922 122.9625 120.2776 121.9116 117.8108 120.2662 120.6128 119.121 120.0806 119.9644 119.955 120.0896 119.9417 119.9687 112.3431 124.3634 123.2935 123.295 114.7903 121.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 10 10 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 11 1 4 5 16 7 11 7 11 8 12 8 12 1 2 1 2 9 13 9 13 3 16 3 16 9 14 9 14 8 15 8 15 7 15 7 15 0.0431 179.9925 -0.0247 -0.0296 179.975 0.0282 -179.977 -179.9724 0.0224 -0.0284 179.9916 179.9722 -0.0077 179.972 -0.0087 -0.0286 179.9906 -0.0142 179.9914 179.9914 -0.003 -0.0039 179.9912 179.9907 -0.0142 0.0142 -179.9871 179.995 -0.0063 -0.0001 -179.9993 179.9944 -0.0048 0.0001 179.9993 -179.9986 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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= 3240 NPrTT= 16535 LenC2= 3069 LenP2D= 11074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.31D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02066 0.02072 0.02087 0.02088 0.02100 0.02123 0.02154 0.02158 0.02164 0.02167 0.02256 0.02261 0.02263 0.13625 0.16000 0.16001 0.16010 0.16158 0.16991 0.22002 0.22658 0.23695 0.24529 0.25094 0.25760 0.28858 0.35111 0.35216 0.35255 0.35297 0.35383 0.40629 0.41477 0.43470 0.44540 0.44863 0.45755 0.47165 0.47192 0.48338 0.53608 0.54688 RFO step: Lambda=-3.71620591D-05 EMin= 2.06633698D-02 1 2 3 0.00144523 0.00000139 0.00000000 0.00000153 0.00000091 0.00000091 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 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 3.45212 2.66413 2.51914 2.55140 2.73310 2.69843 2.72420 2.70221 2.71766 2.64282 2.06787 2.64136 2.07138 2.70579 2.07004 2.06991 2.07175 2.07525 2.06504 2.08931 1.99502 2.19885 2.08454 2.04351 2.15514 2.08817 2.07671 2.11830 2.09340 2.07860 2.11119 2.10903 2.09177 2.08239 2.10192 2.09776 2.08350 2.01132 2.06334 2.20852 2.17903 1.99699 2.10716 -0.00007 3.14158 0.00004 0.00004 3.14159 -0.00005 3.14154 3.14153 -0.00006 0.00006 -3.14156 -3.14153 0.00004 -3.14152 0.00002 0.00007 -3.14158 0.00003 3.14159 -3.14157 -0.00001 0.00003 -3.14152 -3.14156 0.00008 -0.00003 3.14156 3.14159 0.00000 0.00000 3.14158 -3.14156 0.00002 0.00000 -3.14158 -3.14159 0.00001 0.00046 0.00210 -0.00155 -0.00089 -0.00151 -0.00096 -0.00075 -0.00090 -0.00064 0.00065 -0.00022 0.00055 -0.00022 -0.00157 -0.00020 -0.00018 -0.00016 0.00003 -0.00068 0.00006 0.00039 -0.00046 0.00025 0.00026 -0.00050 0.00006 0.00050 -0.00055 -0.00004 0.00038 -0.00034 -0.00018 0.00007 0.00011 -0.00014 0.00002 0.00012 -0.00049 0.00059 -0.00010 0.00009 0.00007 -0.00016 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 0.00625 0.00411 -0.00417 -0.00166 -0.00047 -0.00078 0.00044 -0.00040 0.00063 -0.00043 -0.00015 -0.00033 -0.00005 -0.00022 -0.00014 -0.00018 0.00009 -0.00047 -0.00166 0.00046 -0.00166 0.00120 0.00005 0.00027 -0.00032 -0.00046 -0.00116 0.00162 -0.00038 -0.00043 0.00081 0.00020 0.00054 -0.00074 0.00013 0.00071 -0.00084 0.00054 -0.00297 0.00244 0.00108 0.00003 -0.00111 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00039 0.00292 -0.00103 -0.00064 -0.00326 -0.00165 -0.00131 -0.00169 -0.00120 0.00185 -0.00046 0.00157 -0.00051 -0.00288 -0.00037 -0.00030 -0.00035 0.00055 -0.00136 -0.00012 0.00151 -0.00140 0.00082 0.00037 -0.00120 0.00034 0.00354 -0.00388 -0.00011 0.00254 -0.00242 -0.00054 -0.00017 0.00072 -0.00039 -0.00052 0.00091 -0.00199 0.00327 -0.00128 0.00020 0.00046 -0.00066 0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00008 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00587 0.00703 -0.00520 -0.00230 -0.00372 -0.00244 -0.00088 -0.00209 -0.00057 0.00142 -0.00061 0.00124 -0.00057 -0.00310 -0.00051 -0.00048 -0.00026 0.00008 -0.00302 0.00034 -0.00014 -0.00020 0.00087 0.00065 -0.00152 -0.00012 0.00238 -0.00226 -0.00049 0.00210 -0.00161 -0.00034 0.00036 -0.00002 -0.00026 0.00018 0.00007 -0.00145 0.00030 0.00116 0.00128 0.00049 -0.00177 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 3.45798 2.67116 2.51395 2.54910 2.72938 2.69599 2.72332 2.70012 2.71709 2.64424 2.06726 2.64260 2.07081 2.70269 2.06953 2.06943 2.07148 2.07533 2.06202 2.08965 1.99488 2.19865 2.08541 2.04415 2.15362 2.08805 2.07909 2.11604 2.09291 2.08071 2.10957 2.10868 2.09214 2.08237 2.10166 2.09795 2.08358 2.00987 2.06364 2.20968 2.18031 1.99748 2.10539 -0.00005 -3.14158 0.00002 0.00003 -3.14157 -0.00004 3.14155 3.14155 -0.00005 0.00003 -3.14157 -3.14155 0.00003 -3.14156 0.00004 0.00003 -3.14157 0.00002 -3.14158 -3.14157 0.00002 0.00002 -3.14156 -3.14158 0.00003 0.00000 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00002 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002104 0.000487 0.005608 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.683967e-05 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 3 4 4 4 5 5 6 6 7 7 8 8 9 11 10 3 10 11 5 6 10 7 11 8 12 9 13 9 14 15 16 1.8268 1.4098 1.3331 1.3501 1.4463 1.4279 1.4416 1.4299 1.4381 1.3985 1.0943 1.3978 1.0961 1.4318 1.0954 1.0954 1.0963 -DE/DX = 0.0005|-DE/DX = 0.0021|-DE/DX = -0.0016|-DE/DX = -0.0009|-DE/DX = -0.0015|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 3 3 5 2 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 10 11 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 2 4 4 5 16 16 118.903 118.3181 119.7088 114.3061 125.9851 119.4354 117.0843 123.4803 119.6436 118.9867 121.3697 119.9427 119.0952 120.9621 120.8384 119.8496 119.312 120.4311 120.1929 119.376 115.2402 118.2207 126.5391 124.8495 114.4189 120.7316 -DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 3 3 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 6 6 14 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 10 10 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 11 1 4 5 16 7 11 7 11 8 12 8 12 1 2 1 2 9 13 9 13 3 16 3 16 9 14 9 14 8 15 8 15 7 15 7 -0.0041 -180.0005 0.0024 0.0021 -180.0003 -0.0031 179.9972 179.9964 -0.0033 0.0033 -179.9983 -179.9961 0.0023 -179.9957 0.0014 0.0037 -179.9992 0.0015 -180.0002 -179.9988 -0.0005 0.0017 -179.9957 -179.998 0.0046 -0.0019 179.9983 -180.0003 0.0 0.0 -180.0007 -179.9984 0.001 0.0002 180.0009 180.0 -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 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.561599 0.000000 3.854307 1.359169 0.000000 2.757800 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AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.681612 0.000000 4.016904 1.409795 0.000000 2.811736 2.478616 2.873748 0.000000 4.121386 2.841329 2.471864 1.446297 0.000000 3.177070 3.795860 4.301559 1.427946 2.485524 0.000000 5.295444 4.271276 3.779406 2.483801 1.429950 2.856718 0.000000 4.575068 4.921667 5.127638 2.443427 2.836723 1.398519 2.455865 0.000000 5.472818 5.116085 4.920059 2.838799 2.448206 2.461511 1.397750 1.431845 0.000000 1.826781 1.333073 2.362478 1.441584 2.426175 2.556608 3.751012 3.804608 4.274955 0.000000 4.519732 2.369861 1.350141 2.460484 1.438124 3.773970 2.526229 4.273120 3.787269 2.694654 0.000000 2.734800 4.144245 4.935070 2.179657 3.471992 1.094268 3.950940 2.178659 3.461682 2.813071 4.638677 0.000000 6.262236 4.897456 4.115182 3.473572 2.184170 3.952823 1.096128 3.456597 2.175237 4.609797 2.766874 5.047019 0.000000 5.188536 5.904361 6.200045 3.438551 3.932011 2.163511 3.439271 1.095415 2.187658 4.710969 5.368533 2.513415 4.352056 0.000000 6.534612 6.186365 5.897958 3.933968 3.444708 3.443873 2.166435 2.188302 1.095350 5.370214 4.686698 4.356572 2.512551 2.505434 0.000000 5.611763 3.335570 2.061223 3.468729 2.209413 4.684281 2.798414 4.956514 4.185499 3.788723 1.096322 5.622218 2.589490 6.036725 4.909657 0.000000 1.5135789 0.8844752 0.5582539 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= 126 126 126 126 126 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 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= 3240 NPrTT= 16535 LenC2= 3059 LenP2D= 10979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.60D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -876.586460728123 -876.604632703454 -0.018171975331 -876.684216792261 -0.079584088807 -876.681447456677 0.002769335584 -876.718071860056 -0.036624403379 -876.721809166128 -0.003737306072 -876.721979332810 -0.000170166682 -876.722020305559 -0.000040972749 -876.722027168422 -0.000006862863 -876.721904435565 0.000122732857 -876.721904404428 0.000000031137 -876.721904505237 -0.000000100809 -876.721904633250 -0.000000128013 -876.721904635432 -0.000000002182 -876.721904635830 -0.000000000397 -876.721904635861 -0.000000000031 -876.721904635865 -0.000000000004 -876.721904636 17 8.742127554447e+02 -3.317571293170e+03 9.388896632411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52808305e+00 1.84640345e-01 1.64166509e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008427952 0.040769130 0.000006095 -0.008919200 0.017137004 -0.000028185 -0.001235254 -0.026321909 0.000023900 0.014715101 0.029714887 -0.000037506 0.015367226 -0.009964788 0.000030467 0.019259025 0.015112295 0.000026526 0.020404012 -0.002987776 -0.000009933 -0.007961866 0.020565339 -0.000020794 0.005946526 -0.023919339 0.000013057 -0.030691118 -0.036278552 0.000017346 -0.022037389 -0.017767727 -0.000011316 -0.006199643 0.003713680 -0.000003867 -0.000960109 -0.006015477 0.000000821 0.003665561 0.004682851 -0.000003270 0.005853399 -0.001939014 0.000002911 0.001221681 -0.006500606 -0.000006251 0.040769130 0.014156834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.735453718807 -876.735826327570 -0.000372608763 -876.735732665697 0.000093661872 -876.735855026321 -0.000122360623 -876.735859268846 -0.000004242525 -876.735825561280 0.000033707565 -876.735824694847 0.000000866433 -876.735825788522 -0.000001093675 -876.735825780532 0.000000007990 -876.735825811182 -0.000000030650 -876.735825813756 -0.000000002574 -876.735825813885 -0.000000000129 -876.735825813888 -0.000000000004 -876.735825813882 0.000000000006 -876.735825814 14 8.734120326089e+02 -3.290374930064e+03 9.258159343146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 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 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 -100.717062 -14.050964 -14.049115 -10.014040 -9.966670 -9.964724 -9.962541 -9.948163 -9.947634 -9.947091 -9.945627 -9.195966 -7.021781 -7.008270 -7.007383 -0.950084 -0.825405 -0.815619 -0.753988 -0.732501 -0.719579 -0.620555 -0.614115 -0.575446 -0.517774 -0.496955 -0.472800 -0.435603 -0.431274 -0.413438 -0.411344 -0.402012 -0.362928 -0.352409 -0.340374 -0.327702 -0.286927 -0.278038 -0.272169 -0.266091 -0.242798 -0.207051 -0.114567 -0.099579 -0.044944 -0.033207 -0.003641 0.081890 0.091858 0.096464 0.105350 0.106080 0.130537 0.136480 0.165743 0.180606 0.193709 0.204477 0.220360 0.232666 0.238846 0.244519 0.274727 0.280069 0.291910 0.325291 0.330649 0.340270 0.341335 0.349292 0.356439 0.366880 0.379816 0.390390 0.392043 0.401808 0.412459 0.417053 0.436186 0.445760 0.470751 0.499320 0.524560 0.536492 0.554710 0.557805 0.592280 0.602306 0.639838 0.651539 0.654690 0.668542 0.697123 0.702293 0.714593 0.781179 0.804264 0.842976 0.877606 0.891398 0.936565 0.947959 0.986943 1.002388 1.091858 1.130874 1.146465 1.164533 1.206706 1.251255 1.384791 1.429658 1.458914 5.866219 5.900521 5.917483 8.820588 22.222700 22.460062 22.532586 22.567334 22.584934 22.648704 22.661954 22.735460 31.446132 31.497503 217.724588 137.016824 22.047567 22.046575 15.954586 15.953356 15.953080 15.953371 15.954596 15.956022 15.955723 15.954581 21.398241 20.479066 20.497362 20.498056 1.933067 1.825273 1.998692 2.332841 2.044909 1.680628 1.713984 1.695935 1.635759 1.281981 1.675367 1.384125 1.387843 1.563095 1.426779 1.108132 1.637731 1.469530 1.164441 1.445604 1.498681 2.273064 1.568441 1.514450 2.035998 1.583582 2.207077 1.558689 1.730104 1.584496 2.898945 1.874541 1.249762 1.925396 1.546582 1.263244 1.325044 1.956552 1.507038 1.602582 1.417503 1.368229 1.346015 1.316506 1.273678 1.544157 1.196792 1.376949 1.347899 1.982042 1.687459 1.781096 2.000918 1.396540 2.205897 1.506041 2.150568 1.856918 2.599390 1.472792 1.828602 2.344373 1.513839 2.182801 2.414019 2.137385 1.543078 2.945781 2.064488 2.193766 2.058795 3.212214 2.613389 2.456632 2.610378 2.217214 2.432934 2.895944 2.517505 2.200228 2.424249 2.448051 2.581983 2.691690 2.923652 2.829591 2.964495 3.063632 2.982641 2.796338 3.398371 2.781481 3.066218 2.869089 2.811374 3.945550 2.870046 3.910291 16.517199 16.564939 16.521620 34.871333 57.413272 57.408076 57.399223 57.409455 57.404419 57.395643 57.396518 57.379976 80.087036 80.045961 561.952104 8.734120326089D+02 PT283.800S Tue Sep 5 14:28:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H 0.060274 -0.009907 -0.036618 0.415003 0.363227 -0.352476 -0.378456 -0.221695 -0.222555 -0.429729 -0.460500 0.262941 0.249761 0.246920 0.246674 0.267136 0.00000 -9.96472 -9.96254 -9.94816 -9.94763 -9.94709 -9.94563 -9.19597 -7.02178 -7.00827 -7.00738 -0.95008 -0.82540 -0.81562 -0.75399 -0.73250 -0.71958 -0.62056 -0.61412 -0.57545 -0.51777 -0.49696 -0.47280 -0.43560 -0.43127 -0.41344 -0.41134 -0.40201 -0.36293 -0.35241 -0.34037 -0.32770 -0.28693 -0.27804 -0.27217 -0.26609 -0.24280 -0.20705 -0.11457 -0.09958 -0.04494 -0.03321 -0.00364 0.08189 0.09186 0.09646 0.10535 0.10608 0.13054 0.13648 0.16574 0.18061 0.19371 0.20448 0.22036 0.23267 0.23885 0.24452 0.27473 0.28007 0.29191 0.32529 0.33065 0.34027 0.34134 0.34929 0.35644 0.36688 0.37982 0.39039 0.39204 0.40181 0.41246 0.41705 0.43619 0.44576 0.47075 0.49932 0.52456 0.53649 0.55471 0.55780 0.59228 0.60231 0.63984 0.65154 0.65469 0.66854 0.69712 0.70229 0.71459 0.78118 0.80426 0.84298 0.87761 0.89140 0.93656 0.94796 0.98694 1.00239 1.09186 1.13087 1.14646 1.16453 1.20671 1.25125 1.38479 1.42966 1.45891 5.86622 5.90052 5.91748 8.82059 22.22270 22.46006 22.53259 22.56733 22.58493 22.64870 22.66195 22.73546 31.44613 31.49750 217.72459 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 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 -100.71706 -14.05096 -14.04911 -10.01404 -9.96667 -9.96472 -9.96254 -9.94816 -9.94763 -9.94709 -9.94563 -9.19597 -7.02178 -7.00827 -7.00738 -0.95008 -0.82540 -0.81562 -0.75399 -0.73250 -0.71958 -0.62056 -0.61412 -0.57545 -0.51777 -0.49696 -0.47280 -0.43560 -0.43127 -0.41344 -0.41134 -0.40201 -0.36293 -0.35241 -0.34037 -0.32770 -0.28693 -0.27804 -0.27217 -0.26609 -0.24280 -0.20705 -0.11457 -0.09958 -0.04494 -0.03321 -0.00364 0.08189 0.09186 0.09646 0.10535 0.10608 0.13054 0.13648 0.16574 0.18061 0.19371 0.20448 0.22036 0.23267 0.23885 0.24452 0.27473 0.28007 0.29191 0.32529 0.33065 0.34027 0.34134 0.34929 0.35644 0.36688 0.37982 0.39039 0.39204 0.40181 0.41246 0.41705 0.43619 0.44576 0.47075 0.49932 0.52456 0.53649 0.55471 0.55780 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97500 1.00970 1.09620 0.90939 1.80091 1.78425 1.80192 0.22723 0.22877 0.22774 0.90213 0.68713 0.90861 0.91913 0.60042 0.96370 1.16004 0.82996 0.91204 0.79138 1.15061 0.84317 0.83674 0.25394 -0.04412 0.26942 1.16015 0.82987 0.92348 0.80780 1.05401 0.92383 0.81930 0.14840 0.09137 0.28066 1.17434 0.81386 0.75646 0.41613 0.90348 0.92326 0.78408 -0.20886 -0.15962 0.20974 1.17436 0.81387 0.75956 0.42744 0.93024 0.90881 0.76802 -0.09986 -0.23832 0.21442 1.17439 0.81402 0.75542 0.55317 0.91683 0.94871 0.74415 0.04098 0.15603 0.22544 1.17439 0.81404 0.75484 0.55793 0.90997 0.94973 0.74996 0.04993 0.17223 0.23402 1.17443 0.81414 0.75962 0.53135 0.93528 0.92596 0.73589 0.05135 0.05065 0.23378 1.17443 0.81415 0.75935 0.52969 0.94974 0.91148 0.73660 0.13864 -0.03073 0.23316 1.17446 0.81389 0.75091 0.69894 0.90779 0.80501 0.80923 0.17656 -0.00378 0.24331 1.17441 0.81400 0.76908 0.53515 0.87386 0.96613 0.74834 0.14634 0.18266 0.22175 0.50942 0.22663 0.51270 0.24025 0.51377 0.24462 0.51398 0.24442 0.51135 0.22611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H -0.010083 -0.003184 -0.038885 0.387133 0.341450 -0.329140 -0.367024 -0.212444 -0.216512 -0.376321 -0.431727 0.263950 0.247049 0.241607 0.241601 0.262532 0.00000 2.62849321e+00 -4.27408301e-03 1.49892941e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6810 -0.0109 0.0004 6.6810 -75.8304 -64.4193 -72.3123 -2.7543 -0.0003 -0.0008 -4.9764 6.4347 -1.4583 -2.7543 -0.0003 -0.0008 111.2548 -51.2007 0.0167 34.6032 -4.0757 0.0080 5.7489 -16.4587 0.0074 -0.0025 -1444.9638 -929.2003 -77.1762 71.6977 -0.0480 75.8413 0.0515 -0.0475 0.0672 -413.0924 -268.1727 -189.8378 0.0202 -0.0130 31.7762 0 -876.7358258 5.256E-9 9.277E-4 -3.6998521,4.7840706,-1.0842184,-2.0477264,-0.0002423,-0.0005581 C01 [X(C8H5Cl1N2)] 2.6284932 -0.0042741 0.0001499 @ -0.000434928 0.000346634 0.000000933 0.000646805 0.003317738 0.000000990 0.001140869 -0.002528252 -0.000000413 0.000411313 -0.001498128 0.000001630 0.000069374 0.001402164 -0.000002330 -0.002167800 -0.000527333 -0.000002978 -0.001767091 -0.000811830 0.000003326 0.001318003 -0.001234674 0.000001405 0.000247262 0.001777808 -0.000000527 0.000291114 -0.001068263 -0.000001493 -0.000302255 0.000585538 0.000002140 0.000565889 -0.000064414 -0.000000411 0.000260962 0.000296678 -0.000000683 -0.000139181 -0.000147434 0.000000583 -0.000193771 -0.000028927 -0.000000549 0.000053435 0.000182694 -0.000001623 159.55199999999996 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000160793 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.55199999999996 0 1 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30846.inp" -scrdir="/scratch/" chk=000160793-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 000160793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.003349 0.000926 0.008563 0.002855 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.980258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.4111691598 128 296 128 42 42 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 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.681612 0.000000 4.016903 1.409795 0.000000 2.811736 2.478616 2.873746 0.000000 4.121386 2.841329 2.471864 1.446296 0.000000 3.177071 3.795860 4.301559 1.427946 2.485524 0.000000 5.295444 4.271276 3.779406 2.483801 1.429950 2.856718 0.000000 4.575068 4.921666 5.127638 2.443428 2.836722 1.398519 2.455865 0.000000 5.472818 5.116085 4.920059 2.838799 2.448206 2.461510 1.397750 1.431845 0.000000 1.826781 1.333073 2.362477 1.441583 2.426175 2.556607 3.751012 3.804608 4.274954 0.000000 4.519732 2.369861 1.350141 2.460483 1.438124 3.773970 2.526229 4.273119 3.787269 2.694654 0.000000 2.734800 4.144245 4.935069 2.179658 3.471992 1.094268 3.950940 2.178659 3.461682 2.813071 4.638677 0.000000 6.262236 4.897456 4.115182 3.473572 2.184169 3.952823 1.096129 3.456597 2.175238 4.609797 2.766873 5.047019 0.000000 5.188536 5.904360 6.200044 3.438551 3.932010 2.163511 3.439271 1.095415 2.187657 4.710969 5.368532 2.513415 4.352056 0.000000 6.534612 6.186365 5.897957 3.933968 3.444707 3.443873 2.166435 2.188303 1.095350 5.370213 4.686697 4.356572 2.512550 2.505435 0.000000 5.611763 3.335569 2.061223 3.468728 2.209413 4.684281 2.798414 4.956514 4.185499 3.788723 1.096322 5.622218 2.589490 6.036724 4.909657 0.000000 C8H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,6,11,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s1s2s4;s3s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 1.5135791 0.8844752 0.5582539 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= 3240 NPrTT= 16535 LenC2= 3059 LenP2D= 10979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.60D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -876.620981006601 -876.630834910073 -0.009853903471 -876.702141053030 -0.071306142958 -876.706090605742 -0.003949552711 -876.734929878773 -0.028839273031 -876.735626881050 -0.000697002277 -876.735724267019 -0.000097385969 -876.735737090762 -0.000012823743 -876.735740094136 -0.000003003374 -876.735783105522 -0.000043011386 -876.735782929144 0.000000176377 -876.735783124848 -0.000000195703 -876.735783243495 -0.000000118648 -876.735783263449 -0.000000019954 -876.735783264418 -0.000000000969 -876.735783264474 -0.000000000056 -876.735783264496 -0.000000000022 -876.735783264493 0.000000000004 -876.735783264 18 8.734123789900e+02 -3.290375744958e+03 9.258164135438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 2818572288 MDV= 2784417659 LenX= 2784417659 LenY= 2784400834 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= 8256 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= 2818571996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163181. 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= 8256 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= 7.08D-15 1.96D-09 XBig12= 4.01D+02 9.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 1.19D+02 2.43D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.03D+00 9.63D-02. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.20D-03 4.78D-03. 41 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 3.83D-07 9.34D-05. 12 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 3.83D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 2.61D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.528 3.044 130.549 -0.008 0.008 41.085 318.608 19.276 310.015 -0.018 0.021 60.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322.600S Tue Sep 5 14:29:23 2017 -100.71706 -14.05096 -14.04910 -10.01404 -9.96667 -9.96472 -9.96253 -9.94815 -9.94762 -9.94707 -9.94561 -9.19596 -7.02178 -7.00827 -7.00738 -0.95008 -0.82540 -0.81561 -0.75398 -0.73250 -0.71957 -0.62055 -0.61411 -0.57544 -0.51776 -0.49695 -0.47279 -0.43560 -0.43127 -0.41344 -0.41133 -0.40201 -0.36292 -0.35239 -0.34037 -0.32770 -0.28693 -0.27804 -0.27217 -0.26609 -0.24280 -0.20705 -0.11456 -0.09958 -0.04494 -0.03320 -0.00364 0.08193 0.09187 0.09647 0.10535 0.10611 0.13054 0.13649 0.16582 0.18061 0.19368 0.20451 0.22037 0.23279 0.23887 0.24455 0.27478 0.28013 0.29189 0.32541 0.33067 0.34034 0.34131 0.34928 0.35651 0.36694 0.37981 0.39042 0.39205 0.40185 0.41257 0.41705 0.43619 0.44575 0.47071 0.49929 0.52456 0.53649 0.55472 0.55778 0.59228 0.60226 0.63982 0.65153 0.65469 0.66852 0.69714 0.70225 0.71452 0.78121 0.80427 0.84301 0.87766 0.89142 0.93659 0.94803 0.98697 1.00236 1.09196 1.13085 1.14644 1.16444 1.20671 1.25133 1.38482 1.42966 1.45889 5.86624 5.90054 5.91750 8.82060 22.22271 22.46008 22.53260 22.56734 22.58494 22.64872 22.66196 22.73547 31.44614 31.49751 217.72459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H -0.010066 -0.003214 -0.038920 0.387012 0.341412 -0.329060 -0.367036 -0.212390 -0.216550 -0.376194 -0.431645 0.263897 0.247047 0.241580 0.241603 0.262524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N C C C C C C C C -0.010066 -0.003214 -0.038920 0.387012 0.341412 -0.065164 -0.119990 0.029190 0.025053 -0.376194 -0.169121 0.00000 -2.43597151e+00 -9.87204117e-01 1.50187470e-04 1.44527706e+02 3.04389490e+00 1.30549038e+02 -8.26494817e-03 7.86668926e-03 4.10852487e+01 -5.2581 -0.0016 0.0019 0.0031 5.0213 15.2664 101.1172 167.2011 201.8157 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 101.0358 167.1783 201.8148 222.5769 368.6414 404.0247 410.0074 440.2624 503.6982 515.3886 552.6234 639.2992 665.3556 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