Gaussian 09 GINC-KIMIK2124 CBGUSER 000074126 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 143.54930000000002 0 1 AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2458.inp" -scrdir="/scratch/" chk=000074126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 8 4 5 8 6 7 9 6 11 7 12 13 14 15 16 10 17 18 19 1.7781 1.3948 1.3948 1.4914 1.3949 1.3949 1.4545 1.3949 1.0868 1.3949 1.0868 1.0873 1.087 1.0951 1.0951 1.3451 1.0881 1.0853 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 2 2 15 3 3 10 9 9 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 7 9 9 6 11 11 7 12 12 4 13 13 5 14 14 2 15 16 15 16 16 10 17 17 18 19 19 119.9979 119.9914 120.0107 120.0009 119.9969 120.0022 120.0057 120.7096 119.2846 120.0022 120.6875 119.3102 119.9952 120.9921 119.0127 119.9982 121.8981 118.0985 110.6951 108.0913 108.0882 111.3103 111.3078 107.192 126.6389 115.8299 117.5121 119.8691 122.7918 117.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 7 7 2 2 11 11 2 2 12 12 3 3 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 6 11 6 11 7 12 7 12 1 15 16 1 15 16 4 13 4 13 5 14 5 14 10 17 10 17 3 13 3 13 3 14 3 14 18 19 18 19 0.0087 179.8906 -179.948 -0.0661 0.0047 179.902 179.9614 -0.1413 90.0051 -30.2386 -149.7567 -89.9516 149.8047 30.2866 0.014 -179.8999 -179.9901 0.096 -0.0007 -179.1475 -179.9966 0.8566 -149.944 28.4145 30.0519 -151.5896 -0.018 179.8976 -179.9016 0.014 -0.0087 179.1702 -179.9074 -0.7285 179.237 0.075 0.9029 -178.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3189 LenP2D= 11238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00882 0.01634 0.01913 0.02151 0.02155 0.02156 0.02157 0.02157 0.02165 0.02171 0.02230 0.02811 0.03158 0.04927 0.07299 0.13606 0.15997 0.16000 0.16000 0.16000 0.16001 0.16036 0.16056 0.16442 0.17693 0.22012 0.22360 0.22958 0.23092 0.24274 0.25002 0.25532 0.33878 0.34227 0.34390 0.35098 0.35134 0.35181 0.35187 0.35316 0.35447 0.36280 0.38717 0.42144 0.42747 0.46481 0.46521 0.47474 0.51953 0.57580 RFO step: Lambda=-7.59838217D-07. 1 2 0.00093822 0.00000057 0.00000138 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.65131 2.68023 2.68701 2.82644 2.68972 2.69245 2.79231 2.66095 2.07182 2.65600 2.07220 2.07280 2.06968 2.07687 2.07698 2.57377 2.07895 2.06864 2.07144 2.06706 2.10909 2.10704 2.05816 2.07402 2.15101 2.10471 2.08639 2.09207 2.11161 2.08083 2.09072 2.11585 2.07876 2.08858 2.10898 2.09255 2.08165 1.94514 1.80395 1.80195 1.97974 1.98043 1.93647 2.22229 2.00536 2.05554 2.11033 2.14294 2.02992 -0.00438 3.13178 3.13791 -0.00912 0.00399 -3.13123 -3.13830 0.00967 1.59813 -0.42916 -2.65986 -1.54276 2.71314 0.48244 0.00151 -3.14060 -3.13919 0.00188 -0.00191 3.13826 3.13875 -0.00427 3.13094 -0.01070 -0.00971 3.13184 0.00166 -3.13940 -3.13447 0.00765 -0.00085 -3.14103 3.13433 -0.00585 3.13974 -0.00119 -0.00181 3.14045 -0.00021 0.00005 0.00009 0.00005 0.00014 0.00020 0.00017 -0.00007 0.00004 -0.00015 0.00005 0.00004 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00010 -0.00015 0.00025 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00001 0.00005 -0.00008 0.00003 0.00003 -0.00010 0.00007 0.00006 0.00000 0.00001 -0.00007 -0.00008 0.00009 -0.00003 -0.00007 0.00010 0.00009 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00151 0.00010 0.00008 0.00033 0.00016 0.00027 0.00019 -0.00009 0.00007 -0.00012 0.00007 0.00007 0.00008 0.00003 0.00003 0.00006 -0.00005 0.00002 0.00005 -0.00004 -0.00004 0.00007 -0.00007 0.00008 0.00000 0.00006 -0.00016 0.00010 0.00004 -0.00008 0.00004 -0.00001 -0.00019 0.00020 0.00002 -0.00061 0.00060 0.00033 0.00030 0.00035 -0.00051 -0.00051 0.00020 -0.00085 0.00017 0.00069 0.00047 -0.00058 0.00012 0.00022 0.00021 0.00009 0.00009 -0.00015 -0.00020 -0.00002 -0.00007 -0.00028 -0.00056 0.00006 -0.00041 -0.00069 -0.00007 -0.00042 -0.00037 -0.00057 -0.00052 0.00049 0.00093 0.00064 0.00109 0.00080 0.00049 0.00065 0.00033 0.00007 0.00001 0.00008 0.00002 -0.00021 -0.00065 -0.00016 -0.00060 -0.00006 0.00040 0.00026 0.00072 -0.00038 -0.00003 0.00007 0.00002 0.00014 0.00023 0.00035 -0.00009 0.00006 -0.00027 0.00007 0.00005 -0.00009 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00005 -0.00011 0.00010 0.00001 -0.00035 -0.00076 0.00111 -0.00004 -0.00015 0.00018 0.00012 -0.00020 0.00007 0.00025 -0.00033 0.00008 0.00012 -0.00008 -0.00004 0.00010 0.00011 0.00013 -0.00027 -0.00027 0.00027 0.00066 -0.00071 0.00005 0.00024 0.00002 -0.00026 0.00018 0.00021 0.00002 0.00005 -0.00024 -0.00044 -0.00008 -0.00028 -0.00022 -0.00026 -0.00017 -0.00038 -0.00043 -0.00033 -0.00031 -0.00023 -0.00024 -0.00016 0.00025 0.00073 0.00018 0.00065 -0.00142 -0.00133 -0.00135 -0.00125 0.00010 0.00002 0.00007 -0.00001 0.00002 -0.00045 0.00022 -0.00025 0.00033 -0.00001 0.00023 -0.00011 -0.00189 0.00007 0.00015 0.00035 0.00030 0.00050 0.00054 -0.00018 0.00013 -0.00039 0.00014 0.00012 -0.00001 0.00003 0.00004 0.00008 -0.00009 -0.00002 0.00010 -0.00014 0.00006 0.00008 -0.00042 -0.00068 0.00110 0.00003 -0.00031 0.00028 0.00016 -0.00027 0.00012 0.00024 -0.00052 0.00028 0.00014 -0.00069 0.00055 0.00044 0.00042 0.00047 -0.00078 -0.00078 0.00047 -0.00019 -0.00055 0.00074 0.00071 -0.00056 -0.00015 0.00040 0.00042 0.00012 0.00014 -0.00039 -0.00064 -0.00011 -0.00036 -0.00050 -0.00082 -0.00011 -0.00079 -0.00111 -0.00040 -0.00073 -0.00060 -0.00081 -0.00068 0.00074 0.00166 0.00082 0.00174 -0.00062 -0.00084 -0.00070 -0.00092 0.00016 0.00003 0.00015 0.00002 -0.00019 -0.00110 0.00006 -0.00085 0.00027 0.00039 0.00049 0.00061 3.64942 2.68031 2.68716 2.82679 2.69003 2.69295 2.79285 2.66076 2.07195 2.65561 2.07234 2.07292 2.06967 2.07689 2.07702 2.57385 2.07886 2.06862 2.07154 2.06691 2.10915 2.10712 2.05774 2.07334 2.15211 2.10473 2.08608 2.09236 2.11178 2.08056 2.09083 2.11609 2.07824 2.08886 2.10911 2.09186 2.08221 1.94558 1.80436 1.80242 1.97897 1.97965 1.93694 2.22210 2.00481 2.05628 2.11104 2.14238 2.02977 -0.00397 3.13220 3.13803 -0.00898 0.00360 -3.13187 -3.13840 0.00932 1.59763 -0.42998 -2.65997 -1.54355 2.71203 0.48204 0.00078 -3.14121 -3.14000 0.00120 -0.00117 3.13991 3.13957 -0.00253 3.13032 -0.01154 -0.01041 3.13092 0.00183 -3.13937 -3.13433 0.00766 -0.00104 3.14106 3.13439 -0.00670 3.14000 -0.00080 -0.00132 3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000065 0.003468 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.520352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 8 4 5 8 6 7 9 6 11 7 12 13 14 15 16 10 17 18 19 1.9322 1.4183 1.4219 1.4957 1.4233 1.4248 1.4776 1.4081 1.0964 1.4055 1.0966 1.0969 1.0952 1.099 1.0991 1.362 1.1001 1.0947 1.0962 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 2 2 15 3 3 10 9 9 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 7 9 9 6 11 11 7 12 12 4 13 13 5 14 14 2 15 16 15 16 16 10 17 17 18 19 19 118.4336 120.8421 120.7243 117.9236 118.8328 123.2435 120.5909 119.5415 119.8669 120.9866 119.223 119.7893 121.2293 119.104 119.6667 120.8354 119.8946 119.27 111.4483 103.3584 103.2439 113.431 113.4703 110.9516 127.3277 114.8986 117.7737 120.9129 122.7814 116.3056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 7 7 2 2 11 11 2 2 12 12 3 3 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 6 11 6 11 7 12 7 12 1 15 16 1 15 16 4 13 4 13 5 14 5 14 10 17 10 17 3 13 3 13 3 14 3 14 18 19 18 -0.2508 179.4377 179.789 -0.5225 0.2285 -179.406 -179.8113 0.5542 91.5658 -24.5893 -152.3988 -88.3935 155.4514 27.6419 0.0867 -179.9434 -179.8624 0.1076 -0.1097 179.8088 179.8369 -0.2446 179.3896 -0.6129 -0.5566 179.441 0.0954 -179.8744 -179.5921 0.4381 -0.0487 180.0323 179.5837 -0.3352 179.8936 -0.0682 -0.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 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10PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 0.74382 1.22406 0.97367 1.01233 1.08072 0.92163 1.79951 1.80256 1.78663 0.22796 0.22753 0.22852 0.87796 0.91916 0.72021 0.91108 0.95214 0.59891 1.17434 0.81402 0.75803 0.32652 0.89585 0.92874 0.78858 -0.20932 -0.20888 0.20705 1.17433 0.81393 0.76339 0.37991 0.92464 0.92967 0.77677 -0.12348 -0.28898 0.18948 1.17436 0.81402 0.75373 0.53506 0.93511 0.93318 0.76361 0.09455 0.13783 0.23317 1.17436 0.81400 0.75416 0.53286 0.93228 0.93462 0.76427 0.06749 0.16206 0.24075 1.17435 0.81401 0.75302 0.53694 0.93146 0.93650 0.76734 0.09734 0.14801 0.24115 1.17434 0.81398 0.75308 0.53923 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AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.843224 0.000000 5.381838 2.867854 0.000000 3.663038 1.418319 2.467166 0.000000 3.630720 1.421906 2.461361 2.440066 0.000000 4.863190 2.455020 1.423340 1.408111 2.812204 0.000000 4.839343 2.460694 1.424783 2.821147 1.405493 2.440340 0.000000 1.932191 1.495686 4.363532 2.534528 2.536141 3.827721 3.830078 0.000000 6.793575 4.344678 1.477626 3.802169 3.834036 2.497559 2.553748 5.840293 0.000000 7.693920 5.306239 2.545390 5.003779 4.489086 3.790496 3.086489 6.780766 1.361978 0.000000 3.718792 2.178765 3.456377 1.096360 3.436052 2.173100 3.917481 2.745645 4.670199 5.944275 0.000000 3.655064 2.178693 3.451995 3.433502 1.096561 3.908745 2.170079 2.741221 4.720654 5.166444 4.342293 0.000000 5.657205 3.445320 2.178942 2.171371 3.909079 1.096877 3.435420 4.704365 2.690521 4.052232 2.496999 5.005617 0.000000 5.610482 3.445719 2.187465 3.916282 2.163369 3.438918 1.095225 4.698532 2.795387 2.808107 5.012617 2.485771 4.348925 0.000000 2.433615 2.179964 4.906354 2.709486 3.438677 4.099663 4.615075 1.099031 6.350081 7.407119 2.498379 3.765071 4.797894 5.561252 0.000000 2.431955 2.180485 4.903709 3.428380 2.720691 4.604233 4.105472 1.099090 6.363902 7.157825 3.755713 2.513376 5.554673 4.797531 1.811003 0.000000 7.287104 4.886531 2.182304 4.045846 4.643654 2.639011 3.493178 6.354834 1.100131 2.112270 4.717022 5.616151 2.360292 3.871203 6.716855 6.997594 0.000000 8.725882 6.348786 3.524767 5.934451 5.579275 4.636948 4.178770 7.833760 2.141302 1.094675 6.810046 6.258329 4.696790 3.870847 8.420181 8.237698 2.437231 0.000000 7.581115 5.289052 2.862708 5.280545 4.231220 4.259375 2.864177 6.693065 2.161762 1.096158 6.309424 4.700536 4.748215 2.217583 7.436289 6.919986 3.111678 1.861022 0.000000 3.3349090 0.4864781 0.4591086 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= 123 123 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3179 LenP2D= 11135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.659890626261 -807.720464074476 -0.060573448215 -807.816821565114 -0.096357490638 -807.817594383641 -0.000772818527 -807.820742518299 -0.003148134657 -807.820910053186 -0.000167534887 -807.820919480465 -0.000009427279 -807.820921807302 -0.000002326837 -807.821039339999 -0.000117532697 -807.821039447740 -0.000000107741 -807.821039380820 0.000000066920 -807.821039533281 -0.000000152461 -807.821039536795 -0.000000003514 -807.821039537021 -0.000000000226 -807.821039537047 -0.000000000026 -807.821039537054 -0.000000000007 -807.821039537 16 8.053502708633e+02 -2.971254897681e+03 8.228150316806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81246387e-01 1.55307159e-01 -6.42409623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023992515 -0.007610694 0.040198868 0.015426228 0.000283059 -0.005400371 -0.017180004 -0.003138384 0.001680421 -0.002522384 0.010514846 0.001975125 -0.005035674 -0.009699143 -0.000365252 0.006693810 0.013090034 -0.001454132 0.010008322 -0.016104179 -0.001647324 -0.011511151 0.006317648 -0.037660007 -0.005539927 0.010160968 -0.000603146 -0.008674469 -0.005093369 0.000876812 0.005220913 0.004177530 0.000344614 0.004507489 -0.004861459 -0.001297632 -0.005000954 0.004107800 0.000840667 -0.006602365 -0.001931177 -0.000747200 0.002291129 0.004456766 0.000567358 0.001476209 -0.004721392 -0.000733447 -0.002918817 0.008230185 -0.000761782 -0.007053742 -0.001040012 0.000975413 0.002422872 -0.007139026 0.003211016 0.040198868 0.010173526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.833518058075 -807.833955684957 -0.000437626882 -807.833954803546 0.000000881410 -807.833957683586 -0.000002880040 -807.833903177050 0.000054506537 -807.833902851659 0.000000325390 -807.833903361568 -0.000000509909 -807.833903473418 -0.000000111850 -807.833903482385 -0.000000008967 -807.833903482614 -0.000000000229 -807.833903482668 -0.000000000053 -807.833903482671 -0.000000000003 -807.833903483 12 8.046486191349e+02 -2.944487589150e+03 8.098665586686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 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 -100.676098 -9.958961 -9.929971 -9.929279 -9.918988 -9.918840 -9.918283 -9.916791 -9.916699 -9.905523 -9.154533 -6.980321 -6.966729 -6.966654 -0.798036 -0.758904 -0.721891 -0.688197 -0.675392 -0.615913 -0.566182 -0.548567 -0.512836 -0.462003 -0.441719 -0.421991 -0.402731 -0.390253 -0.383950 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57.407441 57.400865 57.389969 57.392396 57.398430 57.381104 561.682341 8.046486191349D+02 PT578S Tue Jun 6 20:15:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.008380 0.525062 0.460325 -0.374622 -0.376856 -0.400117 -0.398106 -0.831018 -0.203229 -0.577959 0.242617 0.242364 0.243325 0.247420 0.270526 0.270704 0.219519 0.219666 0.228760 0.00000 -9.91884 -9.91828 -9.91679 -9.91670 -9.90552 -9.15453 -6.98032 -6.96673 -6.96665 -0.79804 -0.75890 -0.72189 -0.68820 -0.67539 -0.61591 -0.56618 -0.54857 -0.51284 -0.46200 -0.44172 -0.42199 -0.40273 -0.39025 -0.38395 -0.37249 -0.36457 -0.33965 -0.33543 -0.31675 -0.30592 -0.27457 -0.24563 -0.24526 -0.23748 -0.20975 -0.08859 -0.04969 -0.03193 0.01941 0.08393 0.08802 0.09650 0.10772 0.11695 0.13735 0.14235 0.15009 0.15607 0.16251 0.17977 0.19937 0.21612 0.23914 0.24445 0.25292 0.26632 0.27405 0.29412 0.30433 0.30913 0.31949 0.33439 0.33874 0.34702 0.36491 0.37291 0.38280 0.38829 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-0.14546 -0.91853 0.19489 0.07381 0.02773 0.63729 1.25392 -0.30729 0.40873 0.53364 -0.25647 0.30980 -0.69479 -0.03679 0.28934 -0.16273 0.29586 -0.02534 -0.02512 -0.49971 -1.27424 0.72171 -2.02917 -0.75684 0.01304 0.57092 0.38606 -0.01648 0.32694 -0.45294 0.34167 -0.14422 -0.42988 0.84085 -0.02552 -1.10987 -0.21610 0.00947 0.16775 0.18864 0.03918 0.17435 -0.31038 -0.24106 -0.36642 -1.66593 -1.49493 -1.53680 1.19341 -2.56349 0.16170 -0.59550 -0.00107 0.00543 0.01129 -0.02307 -0.07876 0.00401 0.03778 -0.00171 -0.03131 -0.01178 0.08791 -0.02795 -0.04662 -0.00434 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 0.74384 1.22403 0.97405 1.01261 1.07956 0.93361 1.79754 1.80257 1.78699 0.22862 0.22803 0.22925 0.84691 0.91356 0.71504 0.91254 0.98596 0.67843 1.17439 0.81407 0.75825 0.35737 0.88596 0.91925 0.78375 -0.20621 -0.23402 0.20986 1.17441 0.81397 0.76167 0.42293 0.90938 0.91928 0.76191 -0.10296 -0.33491 0.19774 1.17440 0.81404 0.75337 0.55891 0.92575 0.92824 0.75416 0.09984 0.13013 0.23592 1.17441 0.81403 0.75421 0.55326 0.92206 0.93049 0.75424 0.07149 0.14571 0.24190 1.17439 0.81403 0.75331 0.55338 0.92216 0.92869 0.75928 0.10758 0.12676 0.24947 1.17437 0.81401 0.75114 0.56116 0.92283 0.93006 0.76106 0.11001 0.11453 0.23593 1.17445 0.81405 0.72781 0.88218 0.87095 0.98117 0.73975 0.12759 0.30906 0.14416 1.17445 0.81408 0.76242 0.47236 0.90206 0.94345 0.75067 0.01393 0.11578 0.24647 1.17443 0.81424 0.75313 0.60317 0.93542 0.93246 0.74128 0.18632 0.15323 0.27243 0.51524 0.24791 0.51514 0.24849 0.51533 0.25447 0.51645 0.25716 0.51075 0.22220 0.51065 0.22159 0.51614 0.26776 0.51251 0.26914 0.51439 0.27185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.093131 0.537341 0.476586 -0.374751 -0.361794 -0.389038 -0.375092 -0.771173 -0.195658 -0.566108 0.236851 0.236375 0.230201 0.226383 0.267047 0.267752 0.216105 0.218348 0.213757 0.00000 -7.79387827e-01 1.21975724e-01 -7.31234213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9810 0.3100 -1.8586 2.7340 -68.9003 -58.2946 -71.2908 1.0883 -8.3934 1.1424 -2.7384 7.8673 -5.1289 1.0883 -8.3934 1.1424 -137.4673 7.1063 -22.8923 -29.7886 6.8528 -27.6272 -19.1529 1.6588 -9.4148 0.0582 -2727.7029 -336.0497 -204.0269 25.9368 -171.5902 11.1583 10.5590 -56.5074 5.8541 -476.0493 -497.8791 -103.2122 7.4356 -31.2801 -1.6607 0 -807.8339035 7.345E-9 1.159E-4 -2.0359384,5.8491567,-3.8132183,0.8091451,-6.240323,0.8493518 C01 [X(C9H9Cl1)] -0.7793878 0.1219757 -0.7312342 @ -0.000090196 0.000024206 -0.000182926 0.000085888 0.000018836 -0.000050759 -0.000195542 -0.000136818 0.000007112 -0.000181083 0.000035481 0.000037539 -0.000282083 0.000019479 0.000047817 0.000234726 0.000065152 -0.000060320 0.000470806 -0.000178308 -0.000020273 0.000260962 -0.000034464 0.000187959 -0.000193279 0.000152257 0.000053768 -0.000061263 0.000068498 -0.000001860 0.000057771 0.000012200 -0.000010224 0.000043888 -0.000029284 -0.000007565 -0.000067183 0.000014635 -0.000006454 -0.000078791 0.000045078 -0.000045319 -0.000051055 0.000039185 0.000025143 -0.000058751 -0.000046899 0.000024438 0.000088594 0.000012876 0.000009670 -0.000014591 -0.000051768 -0.000017048 0.000031184 -0.000030341 0.000009302 143.54930000000002 AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000074126 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000074126-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000519 0.000120 0.021154 0.005083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.774868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 522.1384936528 126 288 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.843224 0.000000 5.381838 2.867854 0.000000 3.663038 1.418319 2.467166 0.000000 3.630720 1.421906 2.461361 2.440066 0.000000 4.863190 2.455020 1.423339 1.408112 2.812204 0.000000 4.839344 2.460694 1.424783 2.821148 1.405494 2.440340 0.000000 1.932191 1.495685 4.363532 2.534528 2.536140 3.827721 3.830078 0.000000 6.793575 4.344678 1.477627 3.802170 3.834036 2.497559 2.553748 5.840293 0.000000 7.693921 5.306240 2.545391 5.003779 4.489086 3.790496 3.086489 6.780766 1.361978 0.000000 3.718792 2.178765 3.456376 1.096359 3.436052 2.173100 3.917481 2.745645 4.670198 5.944275 0.000000 3.655065 2.178694 3.451995 3.433502 1.096561 3.908745 2.170079 2.741221 4.720654 5.166444 4.342293 0.000000 5.657205 3.445320 2.178942 2.171371 3.909079 1.096877 3.435420 4.704365 2.690522 4.052232 2.496999 5.005618 0.000000 5.610483 3.445720 2.187465 3.916282 2.163369 3.438917 1.095224 4.698531 2.795386 2.808107 5.012617 2.485771 4.348925 0.000000 2.433615 2.179964 4.906354 2.709485 3.438676 4.099663 4.615076 1.099031 6.350082 7.407119 2.498380 3.765071 4.797893 5.561252 0.000000 2.431955 2.180485 4.903709 3.428380 2.720691 4.604233 4.105472 1.099090 6.363902 7.157826 3.755713 2.513376 5.554673 4.797532 1.811002 0.000000 7.287104 4.886530 2.182304 4.045846 4.643654 2.639010 3.493178 6.354833 1.100131 2.112269 4.717022 5.616151 2.360292 3.871202 6.716854 6.997594 0.000000 8.725883 6.348786 3.524768 5.934451 5.579276 4.636948 4.178770 7.833760 2.141302 1.094674 6.810046 6.258329 4.696791 3.870847 8.420181 8.237698 2.437232 0.000000 7.581115 5.289052 2.862708 5.280546 4.231221 4.259375 2.864176 6.693064 2.161762 1.096159 6.309424 4.700536 4.748216 2.217583 7.436289 6.919986 3.111679 1.861022 0.000000 C9H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,9,6,7,4,5,8,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.3349093 0.4864781 0.4591085 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= 3403 NPrTT= 16889 LenC2= 3179 LenP2D= 11135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.687283177543 -807.735440767774 -0.048157590232 -807.825712969487 -0.090272201713 -807.827237245862 -0.001524276376 -807.833360280736 -0.006123034873 -807.833842744077 -0.000482463341 -807.833869578397 -0.000026834320 -807.833874136668 -0.000004558271 -807.833884998568 -0.000010861900 -807.833884978579 0.000000019989 -807.833885077027 -0.000000098448 -807.833885240198 -0.000000163171 -807.833885242705 -0.000000002507 -807.833885242909 -0.000000000204 -807.833885242957 -0.000000000048 -807.833885242948 0.000000000009 -807.833885243 16 8.046487403158e+02 -2.944487737884e+03 8.098666186723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055909. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 5.48D+02 2.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.33D+01 2.43D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 4.60D-01 7.35D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.89D-04 1.61D-03. 35 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 5.52D-08 2.63D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 6.59D-12 2.34D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 9.31D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.329 -9.379 97.847 -7.290 -1.877 58.704 357.086 -31.204 204.253 -16.668 -4.562 96.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.200S Tue Jun 6 20:19:00 2017 -100.67609 -9.95896 -9.92997 -9.92928 -9.91898 -9.91884 -9.91829 -9.91679 -9.91669 -9.90553 -9.15453 -6.98032 -6.96672 -6.96665 -0.79803 -0.75890 -0.72189 -0.68820 -0.67539 -0.61591 -0.56618 -0.54857 -0.51284 -0.46200 -0.44172 -0.42199 -0.40273 -0.39025 -0.38395 -0.37249 -0.36458 -0.33965 -0.33543 -0.31675 -0.30592 -0.27457 -0.24563 -0.24525 -0.23748 -0.20976 -0.08859 -0.04969 -0.03193 0.01942 0.08394 0.08803 0.09651 0.10772 0.11695 0.13736 0.14235 0.15009 0.15608 0.16251 0.17977 0.19938 0.21611 0.23915 0.24447 0.25293 0.26635 0.27405 0.29411 0.30434 0.30917 0.31950 0.33442 0.33873 0.34701 0.36493 0.37291 0.38283 0.38835 0.39099 0.39956 0.41017 0.42429 0.43349 0.44751 0.47224 0.49059 0.50137 0.52771 0.54832 0.59180 0.62134 0.62476 0.66183 0.67553 0.71208 0.72305 0.73506 0.75284 0.76046 0.85621 0.89276 0.91750 0.94468 0.95983 0.98570 1.00109 1.03604 1.06193 1.09515 1.09719 1.14093 1.17833 1.21131 1.26685 1.32866 1.37089 1.45311 5.91410 5.91457 5.93320 8.64930 22.27095 22.47035 22.53355 22.56139 22.59607 22.63950 22.69896 22.70954 22.77151 217.51965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.093170 0.537364 0.476626 -0.374808 -0.361731 -0.388972 -0.375169 -0.771167 -0.195672 -0.566102 0.236872 0.236352 0.230186 0.226393 0.267043 0.267746 0.216098 0.218355 0.213754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.093170 0.537364 0.476626 -0.137936 -0.125379 -0.158786 -0.148776 -0.236378 0.020426 -0.133993 0.00000 8.18673542e-01 1.51772640e-01 6.81184487e-01 1.87328750e+02 -9.37893774e+00 9.78466801e+01 -7.28984430e+00 -1.87655285e+00 5.87036192e+01 -15.1342 -6.0836 -2.8450 0.0013 0.0013 0.0016 40.6370 55.1420 94.1629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6185 55.1182 94.1619 181.9565 204.9812 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