Gaussian 09 GINC-KIMIK2073 CBGUSER 000074381 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:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30890.inp" -scrdir="/scratch/" chk=000074381.chk nprocshared=4 mem=3GB #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 000074381 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 4 4 5 5 6 6 7 7 8 8 8 10 10 9 3 4 5 8 10 6 11 7 12 9 13 9 14 15 16 17 18 19 1.7209 1.4546 1.3949 1.3949 1.5181 1.3595 1.3948 1.0867 1.3949 1.0864 1.3949 1.0871 1.3947 1.087 1.0955 1.0948 1.0958 1.086 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 6 2 2 7 4 4 9 5 5 9 3 3 3 15 15 16 1 1 6 3 3 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 4 5 5 8 10 10 6 11 11 7 12 12 9 13 13 9 14 14 15 16 17 16 17 17 6 7 7 18 19 19 119.9998 119.9981 120.002 119.0235 122.433 118.5392 119.9939 122.2925 117.6991 119.9978 122.0356 117.9632 120.0044 119.2213 120.7735 119.9994 119.2128 120.7876 110.6784 110.8503 111.8261 109.038 106.9512 107.3424 120.004 119.9936 120.0024 120.7777 123.0775 116.1269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 2 2 8 8 2 2 11 11 2 2 12 12 4 4 13 13 5 5 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 8 10 8 10 6 11 6 11 7 12 7 12 15 16 17 15 16 17 18 19 18 19 9 13 9 13 9 14 9 14 1 7 1 7 1 6 1 6 -149.2274 30.0088 30.8002 -149.9636 -179.9592 1.456 0.0132 -178.5716 179.9724 0.6493 0.0 -179.3231 48.1032 -73.0176 167.2376 -131.163 107.7162 -12.0286 -179.6107 1.989 -0.3709 -178.7712 -0.0179 -179.7003 178.6309 -1.0515 -0.0084 -179.8538 179.3419 -0.5035 -179.9802 0.0094 -0.3028 179.6868 179.9933 0.0038 -0.1638 179.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3198 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00580 0.01685 0.01953 0.02140 0.02156 0.02157 0.02157 0.02158 0.02158 0.02167 0.02196 0.02625 0.03021 0.06967 0.07098 0.14465 0.15510 0.15957 0.15998 0.16012 0.16020 0.16081 0.16138 0.16310 0.16641 0.21981 0.22588 0.24843 0.25033 0.25118 0.27659 0.28516 0.31401 0.34182 0.34266 0.34359 0.35155 0.35178 0.35217 0.35280 0.35426 0.36152 0.38737 0.42229 0.42781 0.46000 0.46423 0.46672 0.50815 0.54591 RFO step: Lambda=-2.51770319D-08. 1 2 0.00038864 0.00000011 0.00000016 0.00000012 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 3.44837 2.82598 2.69406 2.69024 2.87677 2.58000 2.66181 2.06838 2.66867 2.06761 2.66363 2.06705 2.65688 2.06697 2.09051 2.09265 2.08313 2.06937 2.06960 2.12732 2.10745 2.04835 2.05406 2.13768 2.09137 2.12464 2.09279 2.06551 2.12540 2.09498 2.06276 2.07486 2.10718 2.10107 2.07344 2.10706 2.10268 1.94611 1.94560 1.93262 1.87165 1.88957 1.87531 2.07995 2.08370 2.11949 2.11187 2.14483 2.02627 -2.86181 0.29313 0.26741 -2.86083 -3.13394 0.03182 0.01962 -3.09780 3.13353 0.00223 -0.01989 3.13199 0.93822 -1.15302 3.04337 -2.21636 1.97559 -0.11120 -3.12804 0.03673 0.02718 -3.09124 -0.00648 -3.13607 3.11131 -0.01828 0.00700 -3.13401 3.13848 -0.00252 -3.13841 -0.00734 -0.00878 3.12229 3.13814 0.00709 -0.00404 -3.13509 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00010 0.00005 0.00006 -0.00008 -0.00003 -0.00006 0.00003 -0.00010 0.00004 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00011 -0.00017 0.00028 0.00003 -0.00015 0.00012 0.00002 -0.00010 0.00008 -0.00001 0.00003 -0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00008 0.00002 -0.00007 0.00011 0.00001 0.00003 -0.00001 -0.00001 0.00006 -0.00015 0.00009 0.00044 0.00067 0.00037 0.00060 -0.00001 0.00000 0.00006 0.00007 0.00001 0.00002 -0.00006 -0.00005 0.00034 0.00048 0.00051 0.00011 0.00025 0.00028 -0.00009 0.00007 0.00015 0.00030 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00006 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00008 -0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00006 0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00023 -0.00027 -0.00002 -0.00006 0.00006 0.00015 -0.00015 -0.00005 -0.00004 -0.00010 0.00016 0.00011 0.00024 0.00023 0.00023 0.00028 0.00027 0.00027 0.00015 -0.00009 0.00011 -0.00013 0.00006 0.00005 -0.00004 -0.00005 -0.00008 -0.00002 -0.00003 0.00003 -0.00012 0.00003 -0.00011 0.00004 0.00013 -0.00002 0.00007 -0.00008 -0.00002 0.00018 0.00004 0.00006 -0.00014 -0.00004 -0.00007 0.00002 -0.00011 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00008 -0.00010 -0.00018 0.00027 0.00006 -0.00016 0.00010 0.00003 -0.00011 0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00010 -0.00011 -0.00002 -0.00002 0.00004 -0.00008 0.00011 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00014 0.00011 0.00021 0.00040 0.00035 0.00054 0.00005 0.00016 -0.00009 0.00002 -0.00003 -0.00007 0.00011 0.00006 0.00058 0.00071 0.00074 0.00039 0.00052 0.00055 0.00006 -0.00003 0.00026 0.00018 0.00004 0.00006 -0.00007 -0.00005 -0.00007 0.00001 -0.00003 0.00005 -0.00011 0.00000 -0.00013 -0.00002 0.00013 0.00001 0.00004 -0.00007 3.44835 2.82616 2.69410 2.69029 2.87663 2.57997 2.66175 2.06839 2.66856 2.06763 2.66362 2.06706 2.65691 2.06698 2.09050 2.09267 2.08313 2.06937 2.06958 2.12734 2.10751 2.04827 2.05396 2.13750 2.09164 2.12470 2.09263 2.06561 2.12543 2.09488 2.06283 2.07485 2.10724 2.10103 2.07345 2.10716 2.10257 1.94609 1.94558 1.93266 1.87157 1.88968 1.87527 2.07998 2.08368 2.11948 2.11191 2.14469 2.02638 -2.86160 0.29353 0.26776 -2.86029 -3.13389 0.03198 0.01953 -3.09778 3.13350 0.00216 -0.01978 3.13206 0.93880 -1.15232 3.04411 -2.21597 1.97610 -0.11065 -3.12799 0.03670 0.02743 -3.09106 -0.00645 -3.13601 3.11123 -0.01833 0.00693 -3.13400 3.13846 -0.00247 -3.13852 -0.00734 -0.00891 3.12227 3.13826 0.00710 -0.00399 -3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001261 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.687186e-08 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 4 4 5 5 6 6 7 7 8 8 8 10 10 9 3 4 5 8 10 6 11 7 12 9 13 9 14 15 16 17 18 19 1.8248 1.4954 1.4256 1.4236 1.5223 1.3653 1.4086 1.0945 1.4122 1.0941 1.4095 1.0938 1.406 1.0938 1.1062 1.1074 1.1023 1.0951 1.0952 -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 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 3 3 4 2 2 8 2 2 6 2 2 7 4 4 9 5 5 9 3 3 3 15 15 16 1 1 6 3 3 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 4 5 5 8 10 10 6 11 11 7 12 12 9 13 13 9 14 14 15 16 17 16 17 17 6 7 7 18 19 19 121.8867 120.7482 117.3616 117.6889 122.48 119.8267 121.7331 119.9081 118.3448 121.7765 120.0337 118.1873 118.8809 120.7328 120.3827 118.7993 120.7259 120.4749 111.5038 111.4749 110.7309 107.2379 108.2644 107.4473 119.1723 119.3875 121.4375 121.0014 122.8896 116.0966 -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 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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 2 2 8 8 2 2 11 11 2 2 12 12 4 4 13 13 5 5 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 8 10 8 10 6 11 6 11 7 12 7 12 15 16 17 15 16 17 18 19 18 19 9 13 9 13 9 14 9 14 1 7 1 7 1 6 1 -163.9697 16.7952 15.3216 -163.9136 -179.5615 1.823 1.1243 -177.4911 179.5383 0.1277 -1.1394 179.45 53.7559 -66.0635 174.3723 -126.9878 113.1928 -6.3714 -179.2237 2.1044 1.557 -177.1149 -0.3715 -179.6838 178.2648 -1.0474 0.4008 -179.5657 179.8219 -0.1446 -179.8177 -0.4204 -0.5029 178.8943 179.8021 0.4061 -0.2313 -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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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 0.74381 1.22405 0.97427 1.01002 1.08696 0.92278 1.78316 1.80360 1.80232 0.22824 0.22689 0.22759 0.68176 0.93838 0.91553 0.52197 0.95228 0.96323 1.17430 0.81385 0.75926 0.41121 0.92688 0.92680 0.78536 -0.10595 -0.26955 0.18895 1.17442 0.81398 0.76263 0.34029 0.90806 0.90164 0.76953 -0.15149 -0.05832 0.16902 1.17435 0.81397 0.75377 0.53892 0.92717 0.93621 0.77045 0.09297 0.15766 0.22809 1.17433 0.81399 0.75251 0.54155 0.92818 0.93913 0.77094 0.06745 0.14889 0.23908 1.17435 0.81404 0.75258 0.50523 0.93265 0.92411 0.77726 0.02416 0.08269 0.22590 1.17435 0.81404 0.75211 0.50604 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AuxInfo=1/0/N:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.664086 0.000000 6.159473 1.495444 0.000000 4.106919 1.425636 2.553657 0.000000 4.109200 1.423611 2.537700 2.434068 0.000000 2.797174 2.475660 3.851025 1.408571 2.821673 0.000000 2.797241 2.477576 3.843772 2.823382 1.412200 2.455756 0.000000 6.990768 2.582537 1.522319 3.893110 2.953224 5.045331 4.358289 0.000000 1.824801 2.839289 4.334674 2.426675 2.425699 1.409535 1.405958 5.212597 0.000000 6.994199 2.508613 1.365278 3.002138 3.777808 4.403364 4.972606 2.499786 5.202577 0.000000 4.952495 2.187813 2.780153 1.094537 3.433626 2.155468 3.917394 4.255505 3.411022 2.712297 0.000000 4.953888 2.187005 2.756604 3.434701 1.094130 3.915593 2.156647 2.577487 3.408409 4.093869 4.353292 0.000000 2.925330 3.466762 4.732805 2.180666 3.915423 1.093837 3.444076 6.020560 2.177814 5.071060 2.487389 5.009284 0.000000 2.928577 3.467980 4.720558 3.917166 2.183832 3.445284 1.093795 4.980444 2.175536 5.926959 5.011091 2.487989 4.344661 0.000000 6.856597 2.842515 2.185376 4.120368 2.940042 5.128775 4.233910 1.106249 5.156527 3.274899 4.580553 2.486124 6.117184 4.755042 0.000000 6.999752 2.930228 2.185879 4.326224 2.908415 5.336971 4.261935 1.107383 5.290848 3.197109 4.840436 2.253310 6.369099 4.720131 1.782173 0.000000 8.044541 3.511729 2.172708 4.699740 4.042993 5.954746 5.450272 1.102343 6.247600 2.599030 4.859334 3.660136 6.869127 6.081840 1.789781 1.781423 0.000000 8.070997 3.508032 2.145515 4.090372 4.671264 5.494703 5.946929 2.713664 6.268537 1.095062 3.739921 4.805669 6.147417 6.849065 3.542513 3.424658 2.342820 0.000000 6.796822 2.784401 2.165020 2.739143 4.169522 4.073890 5.156988 3.521203 5.097673 1.095188 2.125691 4.708177 4.543528 6.188500 4.232060 4.149412 3.694194 1.858415 0.000000 3.4893347 0.5357632 0.4680369 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= 122 122 122 122 122 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 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= 3191 LenP2D= 11233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.17D-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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.600172013189 -807.661402806281 -0.061230793092 -807.796275482680 -0.134872676399 -807.798830580936 -0.002555098255 -807.820695973693 -0.021865392757 -807.820942089423 -0.000246115730 -807.820994730773 -0.000052641350 -807.821011206510 -0.000016475737 -807.821012352935 -0.000001146425 -807.821094703568 -0.000082350634 -807.821094757431 -0.000000053862 -807.821094716557 0.000000040874 -807.821094876119 -0.000000159562 -807.821094879886 -0.000000003768 -807.821094880002 -0.000000000116 -807.821094880024 -0.000000000022 -807.821094880028 -0.000000000004 -807.821094880 17 8.052964197731e+02 -2.982252709929e+03 8.281829146600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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. -6.87101643e-01 1.36581387e-01 -5.72069957e-02 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 0.046674083 0.000608067 -0.000469614 -0.015703435 0.000282246 0.001299048 -0.028050425 -0.002166301 -0.002041380 0.012559667 -0.010705682 -0.001813455 0.009116000 0.010009778 -0.000268410 0.002960795 -0.012746710 -0.001565282 0.003993422 0.012468604 0.002413641 0.001487387 -0.002613479 0.000090288 -0.028797741 0.000568227 0.000740516 -0.001147564 -0.000396659 -0.000435118 -0.005719995 -0.002068565 -0.001109094 -0.004906265 0.002913650 0.000150486 0.004722481 -0.003442894 -0.000927388 0.004754842 0.003603202 0.000791297 0.003664540 0.004841453 -0.004329333 0.000968821 0.007946104 0.003040324 -0.004226165 -0.002636045 0.001504789 -0.006393282 -0.000656978 -0.000716113 0.004042834 -0.005808017 0.003644800 0.046674083 0.009621967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.830885295911 -807.830895458926 -0.000010163015 -807.830895350741 0.000000108185 -807.830895511303 -0.000000160561 -807.830895521379 -0.000000010076 -807.830895523255 -0.000000001876 -807.830895523324 -0.000000000070 -807.830895523324 0.000000000000 -807.830895523322 0.000000000001 -807.830895523 9 8.046557449419e+02 -2.960547089476e+03 8.177065944413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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. (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 -100.703099 -9.969198 -9.928197 -9.926404 -9.923291 -9.923041 -9.919780 -9.919427 -9.898054 -9.896270 -9.182121 -7.007817 -6.994217 -6.993826 -0.811854 -0.771159 -0.729178 -0.693164 -0.661526 -0.626655 -0.562350 -0.556656 -0.502931 -0.458180 -0.430507 -0.415878 -0.409991 -0.391893 -0.381927 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57.400442 57.396749 57.401422 57.396870 57.391640 57.380512 561.915310 8.046557449419D+02 PT654.900S Tue Jun 6 17:08:36 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 -0.006848 0.388893 0.370242 -0.393546 -0.376033 -0.212966 -0.215988 -0.810123 -0.173088 -0.711029 0.251833 0.242763 0.253266 0.252195 0.234515 0.225906 0.232987 0.220331 0.226693 0.00000 -9.92304 -9.91978 -9.91943 -9.89805 -9.89627 -9.18212 -7.00782 -6.99422 -6.99383 -0.81185 -0.77116 -0.72918 -0.69316 -0.66153 -0.62665 -0.56235 -0.55666 -0.50293 -0.45818 -0.43051 -0.41588 -0.40999 -0.39189 -0.38193 -0.36913 -0.35112 -0.34917 -0.33579 -0.31684 -0.30678 -0.29657 -0.26880 -0.24979 -0.24115 -0.20381 -0.07253 -0.05150 -0.01450 0.00191 0.08479 0.09710 0.10304 0.10964 0.12357 0.14022 0.14430 0.14967 0.16187 0.17033 0.18617 0.19321 0.20715 0.23362 0.23874 0.24657 0.27254 0.27557 0.29401 0.30414 0.31358 0.32746 0.33270 0.34104 0.35200 0.36293 0.37530 0.38459 0.39087 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0.41053 -0.97374 0.46962 0.11762 0.30259 1.10370 0.33722 0.17715 -0.13930 0.74288 -0.24690 -0.49132 -0.30832 0.06707 -0.51287 -0.47842 -0.09614 -0.11066 0.56312 -0.49896 -0.80605 1.46983 -1.06632 0.84150 -0.78037 -0.17092 0.01769 0.11137 -1.37274 -0.98667 -0.44041 0.44469 0.12972 -0.74057 -0.85144 0.51065 -0.40580 0.14031 0.14568 0.11920 0.21529 0.11931 -0.71727 1.21311 -0.33652 -3.03565 -1.44431 1.67668 -0.26946 0.05219 0.00074 0.00036 0.01207 -0.03491 -0.10315 0.00347 -0.01075 0.05003 0.06973 -0.06700 -0.01431 0.10554 -0.05870 -0.00704 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 0.74383 1.22402 0.97456 1.01045 1.08743 0.92844 1.78185 1.80332 1.80240 0.22891 0.22725 0.22793 0.65743 0.93064 0.91250 0.56661 0.97095 0.98189 1.17439 0.81389 0.75524 0.47203 0.90740 0.91387 0.77076 -0.09596 -0.28044 0.21130 1.17447 0.81401 0.76283 0.35087 0.89023 0.91016 0.75579 -0.14825 -0.09195 0.19355 1.17438 0.81401 0.75295 0.55460 0.91656 0.93475 0.75827 0.07820 0.13627 0.23842 1.17438 0.81401 0.75182 0.56790 0.91803 0.93577 0.75841 0.05690 0.13531 0.25404 1.17438 0.81408 0.75281 0.52328 0.92301 0.92366 0.77119 0.03208 0.07784 0.23332 1.17437 0.81407 0.75203 0.52655 0.92053 0.92707 0.77145 0.02674 0.08553 0.23211 1.17420 0.81429 0.72299 0.74198 0.91714 0.89067 0.91991 0.23648 0.17890 0.21693 1.17451 0.81399 0.75198 0.63921 0.74602 0.95654 0.82718 -0.04481 -0.01126 0.24969 1.17440 0.81419 0.74885 0.62741 0.93390 0.91931 0.76698 0.24739 0.17564 0.28538 0.51590 0.25367 0.51695 0.24074 0.51181 0.23415 0.51191 0.23497 0.50800 0.25819 0.50834 0.26552 0.51081 0.25873 0.51330 0.26765 0.51521 0.26844 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 -0.060431 0.357514 0.388284 -0.358412 -0.366555 -0.225653 -0.230464 -0.813485 -0.103042 -0.693455 0.230429 0.242304 0.254044 0.253118 0.233806 0.226140 0.230460 0.219047 0.216352 0.00000 -8.91388560e-01 1.23444859e-01 -4.34896001e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2657 0.3138 -0.1105 2.2900 -69.3630 -58.1608 -70.7943 -1.2842 0.1345 0.0839 -3.2570 7.9452 -4.6882 -1.2842 0.1345 0.0839 -105.4852 -5.2966 -0.2088 -18.2988 0.0745 -0.5584 -19.6139 1.1544 1.7280 2.2807 -2472.4002 -434.9126 -93.8505 -0.7432 -9.5804 4.7474 9.7111 -8.4609 5.3890 -472.8225 -450.8867 -101.2630 -0.0703 -8.2015 -5.5447 0 -807.8308955 4.34E-9 2.222E-5 -2.4214653,5.9070551,-3.4855898,-0.9547758,0.1000114,0.0623531 C01 [X(C9H9Cl1)] -0.8913886 0.1234449 -0.0434896 @ -0.000002129 0.000003731 0.000002973 0.000004815 -0.000005896 -0.000007185 -0.000106028 0.000014058 -0.000021816 0.000061029 0.000000600 0.000011302 0.000068903 0.000002969 0.000010430 -0.000027392 0.000002543 0.000000873 -0.000056327 0.000013129 -0.000005201 0.000027434 -0.000024243 -0.000002680 0.000006505 -0.000015613 -0.000005352 0.000017850 -0.000015535 0.000008699 -0.000012405 0.000003265 -0.000002965 -0.000012591 0.000000374 0.000000269 0.000005954 0.000002362 -0.000002073 0.000010254 -0.000003334 0.000001023 0.000005071 0.000000147 0.000005670 0.000002857 0.000008252 0.000000092 -0.000002508 0.000000321 0.000010001 0.000000671 0.000002116 -0.000004183 0.000008037 0.000010754 0.000000125 143.54930000000002 AuxInfo=1/0/N:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000074381 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:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31410.inp" -scrdir="/scratch/" chk=000074381-Freq.chk nprocshared=4 mem=3GB #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 000074381 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| 0.000106 0.000025 0.010380 0.003141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667236e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.3538438108 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:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.664086 0.000000 6.159473 1.495444 0.000000 4.106919 1.425635 2.553656 0.000000 4.109200 1.423611 2.537700 2.434068 0.000000 2.797173 2.475660 3.851025 1.408572 2.821673 0.000000 2.797241 2.477576 3.843772 2.823383 1.412200 2.455757 0.000000 6.990769 2.582537 1.522320 3.893110 2.953224 5.045331 4.358290 0.000000 1.824801 2.839289 4.334674 2.426675 2.425699 1.409535 1.405957 5.212597 0.000000 6.994199 2.508612 1.365277 3.002137 3.777807 4.403364 4.972606 2.499785 5.202576 0.000000 4.952495 2.187813 2.780153 1.094537 3.433627 2.155469 3.917394 4.255505 3.411022 2.712298 0.000000 4.953887 2.187006 2.756605 3.434701 1.094130 3.915593 2.156647 2.577488 3.408408 4.093870 4.353293 0.000000 2.925330 3.466762 4.732806 2.180667 3.915424 1.093837 3.444077 6.020561 2.177814 5.071060 2.487388 5.009285 0.000000 2.928576 3.467979 4.720558 3.917166 2.183832 3.445284 1.093794 4.980444 2.175536 5.926958 5.011090 2.487989 4.344661 0.000000 6.856597 2.842515 2.185376 4.120368 2.940042 5.128776 4.233911 1.106249 5.156527 3.274898 4.580554 2.486125 6.117184 4.755042 0.000000 6.999751 2.930227 2.185879 4.326223 2.908414 5.336971 4.261934 1.107383 5.290848 3.197108 4.840436 2.253311 6.369099 4.720131 1.782173 0.000000 8.044541 3.511729 2.172708 4.699740 4.042993 5.954747 5.450272 1.102343 6.247600 2.599030 4.859335 3.660137 6.869127 6.081840 1.789780 1.781423 0.000000 8.070997 3.508033 2.145516 4.090372 4.671265 5.494704 5.946930 2.713664 6.268537 1.095062 3.739922 4.805670 6.147418 6.849065 3.542513 3.424658 2.342821 0.000000 6.796821 2.784401 2.165020 2.739143 4.169522 4.073890 5.156988 3.521203 5.097673 1.095188 2.125692 4.708178 4.543529 6.188499 4.232060 4.149412 3.694195 1.858416 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:10,8,4,5,6,7,3,2,9,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s4;s5;s6;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.4893348 0.5357631 0.4680369 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= 3191 LenP2D= 11233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.17D-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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.634009233881 -807.686287833192 -0.052278599311 -807.808866820676 -0.122578987484 -807.809283463282 -0.000416642606 -807.830524450544 -0.021240987262 -807.830828313841 -0.000303863298 -807.830842285736 -0.000013971895 -807.830858915967 -0.000016630230 -807.830859824231 -0.000000908265 -807.830893567939 -0.000033743707 -807.830893606682 -0.000000038744 -807.830893606451 0.000000000231 -807.830893790154 -0.000000183703 -807.830893797894 -0.000000007741 -807.830893798305 -0.000000000411 -807.830893798356 -0.000000000051 -807.830893798352 0.000000000004 -807.830893798 17 8.046557515157e+02 -2.960547024799e+03 8.177065356746e+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= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058991. 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= 4.02D+02 1.61D+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= 6.39D+01 1.89D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 8.09D-01 1.87D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 5.43D-04 4.09D-03. 36 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 7.14D-08 2.69D-05. 7 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 6.14D-12 4.09D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.73D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.654 -11.261 105.832 2.199 0.546 47.412 316.822 -39.514 222.673 6.801 2.446 70.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.100S Tue Jun 6 17:10:40 2017 -100.70310 -9.96920 -9.92820 -9.92640 -9.92329 -9.92304 -9.91978 -9.91943 -9.89805 -9.89627 -9.18212 -7.00782 -6.99422 -6.99383 -0.81185 -0.77116 -0.72918 -0.69316 -0.66153 -0.62665 -0.56235 -0.55666 -0.50293 -0.45818 -0.43051 -0.41588 -0.40999 -0.39189 -0.38193 -0.36913 -0.35112 -0.34917 -0.33579 -0.31684 -0.30678 -0.29657 -0.26880 -0.24979 -0.24115 -0.20381 -0.07253 -0.05150 -0.01450 0.00191 0.08479 0.09710 0.10304 0.10964 0.12357 0.14022 0.14431 0.14967 0.16187 0.17033 0.18617 0.19321 0.20714 0.23361 0.23873 0.24657 0.27255 0.27558 0.29402 0.30414 0.31358 0.32745 0.33270 0.34104 0.35201 0.36293 0.37530 0.38459 0.39087 0.40195 0.40586 0.41242 0.41892 0.42736 0.44552 0.47352 0.50260 0.50641 0.52489 0.54974 0.57853 0.61286 0.61815 0.63793 0.68709 0.69841 0.71500 0.75350 0.77321 0.79698 0.88019 0.88614 0.93499 0.94819 0.96892 0.98008 1.03281 1.06758 1.08079 1.09480 1.12508 1.15005 1.17589 1.23346 1.24464 1.30677 1.36206 1.44080 5.87469 5.90626 5.90946 8.80344 22.26800 22.47248 22.55824 22.57083 22.61833 22.64401 22.69179 22.70809 22.76705 217.70463 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 -0.060445 0.357514 0.388356 -0.358465 -0.366560 -0.225639 -0.230486 -0.813491 -0.103023 -0.693484 0.230447 0.242295 0.254045 0.253128 0.233800 0.226139 0.230458 0.219051 0.216360 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 -0.060445 0.357514 0.388356 -0.128018 -0.124265 0.028406 0.022642 -0.123095 -0.103023 -0.258073 0.00000 -8.92296783e-01 -1.20930745e-01 3.02328706e-02 1.71654356e+02 -1.12611579e+01 1.05832398e+02 2.19933609e+00 5.46160274e-01 4.74119131e+01 -5.9433 0.0005 0.0012 0.0019 2.8811 10.3886 34.7940 83.9203 176.2903 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 34.7863 83.9152 176.2872 223.4503 248.1333 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