Gaussian 09 GINC-KIMIK2025 CBGUSER 000062493 EM64L-G09RevD.01 3-Jun-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 111.50590000000001 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7380.inp" -scrdir="/scratch/" chk=000062493.chk nprocshared=4 mem=7GB #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 000062493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 6 7 8 9 10 11 12 13 14 15 16 1.7485 1.2293 1.541 1.5356 1.5356 1.5443 1.0963 1.0962 1.0952 1.0961 1.0957 1.0961 1.0951 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 108.2878 108.3014 109.103 110.4035 110.3746 110.3099 110.9238 111.0575 112.4258 107.8065 107.3345 107.0661 111.3245 111.4175 110.9951 107.8115 107.4255 107.6811 112.5406 111.041 110.7337 107.1911 107.3528 107.7594 123.7584 114.2935 121.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 -66.3256 53.5439 173.4842 173.936 -66.1945 53.7458 53.8403 173.7098 -66.3499 60.5909 -59.7968 -179.7955 179.0014 58.6137 -61.385 -58.7771 -179.1649 60.8364 -54.2711 65.8963 -174.4299 -172.6733 -52.5059 67.168 65.0672 -174.7654 -55.0915 59.9977 -119.9123 178.8705 -1.0395 -58.853 121.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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= 2080 NPrTT= 10043 LenC2= 2037 LenP2D= 7349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.43D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00295 0.00299 0.00468 0.04607 0.04710 0.05338 0.05405 0.05412 0.05667 0.05695 0.05744 0.05865 0.06134 0.07815 0.15087 0.15289 0.15795 0.15990 0.16000 0.16004 0.16006 0.16039 0.16066 0.16261 0.17700 0.25384 0.25473 0.28610 0.28874 0.29356 0.30713 0.33545 0.34096 0.34115 0.34120 0.34125 0.34152 0.34178 0.34381 0.34859 0.84892 RFO step: Lambda=-5.90514911D-08. 1 2 0.00036359 0.00000012 0.00000048 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.66222 2.31089 2.94121 2.93424 2.94138 2.89944 2.08748 2.08806 2.08276 2.08559 2.08673 2.08561 2.08279 2.08807 2.08746 1.92420 1.91936 1.90675 1.92448 1.88192 1.90660 1.94494 1.89406 1.94366 1.88844 1.89439 1.89703 1.94318 1.90350 1.94348 1.89405 1.88437 1.89401 1.94374 1.89403 1.94510 1.89705 1.89416 1.88844 2.05775 1.96513 2.26030 -1.03836 1.03928 3.12672 3.11915 -1.08640 1.00104 1.02676 3.10439 -1.09136 1.02815 -1.06139 3.13213 -3.13239 1.06126 -1.02841 -1.05213 3.14152 1.05185 -0.99854 1.08896 -3.11652 -3.12406 -1.03656 1.04115 1.09394 -3.10174 -1.02404 1.05114 -2.09017 -3.14069 0.00118 -1.04909 2.09278 -0.00003 -0.00002 0.00002 0.00009 0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00027 0.00002 0.00003 0.00004 0.00007 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00006 0.00001 -0.00014 0.00006 0.00007 0.00027 0.00025 0.00023 0.00028 0.00025 0.00024 0.00022 0.00019 0.00018 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00006 0.00006 0.00006 -0.00014 -0.00015 -0.00018 -0.00017 -0.00018 -0.00022 -0.00014 -0.00015 -0.00018 -0.00042 -0.00078 -0.00042 -0.00078 -0.00045 -0.00081 -0.00034 -0.00004 0.00004 0.00027 -0.00006 0.00016 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00006 0.00004 0.00006 0.00006 0.00003 0.00010 -0.00005 -0.00012 -0.00002 -0.00003 -0.00012 0.00014 -0.00002 -0.00002 0.00006 0.00005 0.00000 0.00014 -0.00005 -0.00008 -0.00007 0.00011 -0.00010 0.00007 0.00005 -0.00005 -0.00007 -0.00012 -0.00008 0.00020 -0.00035 -0.00047 -0.00040 -0.00035 -0.00047 -0.00039 -0.00040 -0.00052 -0.00045 0.00021 0.00024 0.00023 0.00025 0.00028 0.00027 0.00013 0.00015 0.00015 0.00040 0.00046 0.00034 0.00034 0.00040 0.00028 0.00053 0.00058 0.00047 -0.00015 -0.00031 -0.00009 -0.00025 -0.00023 -0.00039 -0.00007 -0.00002 0.00007 0.00031 0.00001 0.00019 0.00003 0.00005 0.00005 0.00004 0.00006 0.00004 0.00006 0.00006 0.00006 0.00010 0.00004 0.00006 -0.00008 -0.00016 0.00005 -0.00007 -0.00016 0.00011 -0.00001 0.00005 0.00008 0.00004 -0.00003 0.00012 -0.00003 -0.00007 -0.00004 0.00010 -0.00015 0.00003 0.00006 0.00001 -0.00006 -0.00026 -0.00002 0.00028 -0.00008 -0.00022 -0.00017 -0.00007 -0.00021 -0.00015 -0.00018 -0.00033 -0.00027 0.00021 0.00024 0.00024 0.00027 0.00030 0.00030 0.00018 0.00021 0.00021 0.00026 0.00031 0.00016 0.00017 0.00022 0.00007 0.00038 0.00043 0.00028 -0.00056 -0.00109 -0.00051 -0.00103 -0.00067 -0.00120 3.66215 2.31087 2.94128 2.93455 2.94139 2.89963 2.08751 2.08811 2.08281 2.08562 2.08679 2.08564 2.08285 2.08813 2.08751 1.92430 1.91940 1.90680 1.92440 1.88176 1.90665 1.94487 1.89391 1.94377 1.88844 1.89444 1.89710 1.94323 1.90347 1.94360 1.89401 1.88431 1.89396 1.94384 1.89388 1.94513 1.89712 1.89417 1.88838 2.05749 1.96511 2.26058 -1.03844 1.03905 3.12655 3.11908 -1.08662 1.00088 1.02657 3.10406 -1.09163 1.02836 -1.06114 3.13237 -3.13212 1.06156 -1.02811 -1.05195 -3.14145 1.05206 -0.99828 1.08927 -3.11636 -3.12389 -1.03634 1.04121 1.09433 -3.10131 -1.02376 1.05057 -2.09126 -3.14120 0.00015 -1.04977 2.09159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.001848 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.500681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 6 7 8 9 10 11 12 13 14 15 16 1.938 1.2229 1.5564 1.5527 1.5565 1.5343 1.1046 1.105 1.1022 1.1036 1.1042 1.1037 1.1022 1.105 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 110.2488 109.971 109.2485 110.2644 107.8262 109.2401 111.4366 108.5217 111.3638 108.1999 108.5406 108.6916 111.3363 109.0624 111.3533 108.5209 107.9666 108.5185 111.3679 108.5199 111.4459 108.6932 108.5274 108.1995 117.9005 112.5938 129.5057 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 -59.4934 59.5461 179.1476 178.7141 -62.2464 57.3551 58.8288 177.8683 -62.5302 58.9086 -60.8129 179.458 -179.4729 60.8056 -58.9235 -60.2827 -180.0042 60.2667 -57.212 62.3929 -178.5635 -178.9952 -59.3903 59.6533 62.6783 -177.7168 -58.6732 60.2257 -119.7581 -179.9485 0.0678 -60.1086 -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 0 111.50590000000001 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.637606 0.000000 2.768321 2.430010 0.000000 3.162413 3.465314 1.541039 0.000000 4.126615 2.758090 1.535553 2.493551 0.000000 3.171814 3.487170 1.535552 2.493764 2.521888 0.000000 1.748455 1.229280 1.544280 2.513416 2.528617 2.527623 0.000000 3.432511 3.401310 2.187125 1.096346 2.793704 3.460395 2.712619 0.000000 4.194828 4.364146 2.188700 1.096205 2.690802 2.794698 3.478307 1.771632 0.000000 2.822948 3.954402 2.205011 1.095230 3.469985 2.713556 2.835769 1.765512 1.762352 0.000000 4.422626 2.707979 2.187131 2.749844 1.096117 3.485821 2.777709 2.600902 3.019958 3.791254 0.000000 4.947715 3.847505 2.187947 2.744505 1.095657 2.772797 3.493741 3.169347 2.482290 3.733454 1.771061 0.000000 4.440903 2.720094 2.182982 3.464062 1.096090 2.788761 2.789242 3.795831 3.716969 4.340616 1.767050 1.769569 0.000000 2.829017 3.969290 2.201461 2.717599 3.490777 1.095112 2.844713 3.717088 3.113460 2.476173 4.350572 3.756650 3.826898 0.000000 4.200299 4.383294 2.183489 2.790518 2.720062 1.096000 3.488698 3.815589 2.645492 3.102180 3.741831 2.516778 3.057664 1.763512 0.000000 3.453976 3.441543 2.179650 3.460155 2.832565 1.096035 2.738373 4.319531 3.817031 3.715971 3.832027 3.205212 2.657890 1.765373 1.770685 0.000000 2.9530231 1.7232370 1.4251449 -9.89709 -9.89071 -9.20145 -7.02570 -7.01485 -7.01260 -1.00599 -0.81198 -0.75801 -0.63702 -0.63135 -0.57698 -0.48050 -0.44672 -0.42375 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-0.87949 -0.17384 0.58637 1.03055 0.95629 0.20253 -0.15215 0.99864 -0.23265 0.06309 0.04188 1.25368 0.53917 0.21314 -0.02087 0.04505 -0.53288 -0.52736 -0.25934 -0.12301 -0.54122 0.21498 -0.11028 0.03882 -0.21190 -0.12866 -0.85239 0.06640 -0.96452 1.24518 -0.52819 -1.15184 -0.69557 -0.04527 -0.33920 1.53689 0.88410 -0.01356 -1.22179 -0.17786 0.20898 0.08821 -0.01236 -0.07182 -0.03130 -0.03617 -0.05434 0.06160 0.12947 0.03647 0.02374 -0.00763 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97468 1.01010 1.09319 0.90278 1.79651 1.79207 1.79979 0.22733 0.22754 0.22758 0.84886 0.79310 0.88466 0.80467 0.70185 0.93213 1.13256 0.85909 0.98461 0.84559 1.30663 1.08543 0.97663 0.37822 0.19751 0.34060 1.17438 0.81405 0.73371 0.44969 0.81490 0.88912 0.87375 0.00800 0.01865 -0.00185 1.17423 0.81428 0.72535 0.69431 0.92794 0.91340 0.87709 0.22501 0.19792 0.14541 1.17422 0.81428 0.72626 0.69655 0.90048 0.88343 0.93782 0.18486 0.13594 0.23899 1.17423 0.81428 0.72543 0.69414 0.92840 0.91089 0.88236 0.22278 0.19200 0.15071 1.17473 0.81371 0.80018 0.49558 0.90534 0.84790 0.69245 0.12234 0.04555 0.20483 0.51387 0.25670 0.51269 0.26091 0.51298 0.25391 0.51237 0.25594 0.51322 0.27592 0.51264 0.25586 0.51258 0.25437 0.51251 0.26134 0.51386 0.25675 -2.6902 1.4496 -0.0155 3.0559 -52.2618 -53.0527 -48.4789 1.7574 0.0003 0.1055 -0.9973 -1.7882 2.7855 1.7574 0.0003 0.1055 -31.6349 -19.3764 0.6282 -11.8532 -4.7987 0.0952 -6.2693 -10.8002 0.0580 0.0153 -626.6849 -382.5112 -219.0885 -42.5093 0.6717 -32.8526 0.2356 0.4512 0.1140 -173.8512 -143.8671 -98.7338 0.0611 -0.0053 -15.0965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.732948 0.000000 2.897343 2.497343 0.000000 3.247223 3.522535 1.556421 0.000000 4.273367 2.838400 1.552734 2.550736 0.000000 3.245658 3.523368 1.556513 2.549514 2.551055 0.000000 1.937962 1.222868 1.534316 2.520135 2.494744 2.520080 0.000000 3.616833 3.501020 2.213456 1.104644 2.810042 3.523332 2.773910 0.000000 4.246894 4.444247 2.176233 1.104954 2.765840 2.785548 3.471736 1.789865 0.000000 2.792014 3.925666 2.210653 1.102150 3.520300 2.787737 2.801804 1.791434 1.793383 0.000000 4.583112 2.797995 2.208171 2.802415 1.103645 3.522480 2.752689 2.609377 3.120896 3.824754 0.000000 5.071289 3.931451 2.179523 2.783469 1.104249 2.783768 3.456997 3.151237 2.539954 3.791965 1.792104 0.000000 4.582685 2.798688 2.208392 3.522357 1.103655 2.803161 2.752816 3.827343 3.784200 4.384437 1.785364 1.792086 0.000000 2.791590 3.927912 2.210799 2.786702 3.520572 1.102166 2.803013 3.807223 3.130668 2.570624 4.384447 3.791592 3.826084 0.000000 4.246615 4.444367 2.176293 2.786791 2.764906 1.104959 3.471650 3.803991 2.565906 3.134236 3.783415 2.538963 3.119657 1.793418 0.000000 3.612294 3.501575 2.213648 3.523349 2.811849 1.104634 2.772720 4.390525 3.803706 3.807331 3.828775 3.153610 2.611870 1.791291 1.789857 0.000000 2.8569641 1.6258639 1.3520200 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2080 NPrTT= 10043 LenC2= 2025 LenP2D= 7287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.46D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.499654218451 -730.226356500944 0.273297717506 -730.658953716134 -0.432597215190 -730.723824483769 -0.064870767635 -730.763877702087 -0.040053218318 -730.772646512124 -0.008768810037 -730.773396900285 -0.000750388161 -730.773397607140 -0.000000706855 -730.773399229283 -0.000001622143 -730.773419989118 -0.000020759835 -730.773420087907 -0.000000098789 -730.773419980925 0.000000106982 -730.773420199217 -0.000000218292 -730.773420202542 -0.000000003325 -730.773420202694 -0.000000000152 -730.773420202699 -0.000000000005 -730.773420202692 0.000000000007 -730.773420203 17 7.284718403416e+02 -2.488684628049e+03 6.471513422292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11813003. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05840600e+00 5.70316894e-01 -6.10800790e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034309668 0.035477372 -0.000472447 0.015499586 -0.007536575 -0.000197861 -0.006972712 0.009237798 -0.005886360 0.003793677 0.004070332 -0.008676570 0.004182750 -0.007453766 0.003177497 0.003032855 0.001797437 0.009766103 -0.048907459 -0.034805715 0.001915051 0.000412680 -0.003123581 -0.005841893 -0.005761648 -0.001245355 0.002053498 0.003688696 0.004754849 0.001041457 0.001742734 -0.002977862 -0.003842446 -0.004452113 0.004893800 -0.000090469 0.001252921 -0.003801138 0.004031920 0.003712612 0.004538641 -0.001463531 -0.005849287 -0.001082947 -0.002008740 0.000315040 -0.002743291 0.006494792 0.048907459 0.012208894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.784289628169 -730.784454802424 -0.000165174255 -730.784453459989 0.000001342435 -730.784455570132 -0.000002110143 -730.784508086268 -0.000052516136 -730.784508239720 -0.000000153453 -730.784508221666 0.000000018054 -730.784508270704 -0.000000049038 -730.784508291805 -0.000000021101 -730.784508291858 -0.000000000053 -730.784508291862 -0.000000000004 -730.784508291881 -0.000000000019 -730.784508292 12 7.280875014025e+02 -2.471528145846e+03 6.388860180274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812239. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -100.691688 -18.815039 -10.050244 -9.961045 -9.906773 -9.906755 -9.904371 -9.170390 -6.994549 -6.984158 -6.982530 -1.020527 -0.778578 -0.738599 -0.639536 -0.637386 -0.584575 -0.472022 -0.443563 -0.424920 -0.424769 -0.394396 -0.384299 -0.356485 -0.354530 -0.347797 -0.338696 -0.314639 -0.312731 -0.270145 -0.267818 -0.254176 -0.091487 -0.039840 0.069152 0.094702 0.104043 0.105730 0.133541 0.145600 0.148216 0.157642 0.158383 0.171730 0.190849 0.192130 0.215628 0.223990 0.266508 0.270069 0.272236 0.299507 0.306240 0.335793 0.339748 0.369323 0.374023 0.384876 0.416991 0.448974 0.500764 0.502402 0.520756 0.609770 0.651615 0.692519 0.699462 0.753985 0.762099 0.809857 0.871008 0.873974 0.931758 0.948040 1.028326 1.059202 1.081252 1.103551 1.121586 1.136577 1.163090 1.237449 1.239501 1.273146 1.602805 5.897125 5.919780 5.931794 8.743769 22.378909 22.530888 22.606143 22.617607 22.634566 41.470161 217.628311 137.016949 29.115794 15.956224 15.960223 15.956264 15.956950 15.956449 21.398352 20.481431 20.495682 20.497337 2.728269 1.666142 2.694122 1.342855 1.384942 1.666472 1.926422 1.441244 1.710118 1.207531 1.454923 1.308732 1.183145 1.286937 1.360820 1.071764 1.297817 1.330371 2.362891 2.299752 2.526827 2.226291 2.800470 1.040029 1.231193 1.201348 1.099949 1.335838 0.920920 1.250553 1.244231 0.811197 1.018505 1.272749 1.230841 1.400237 1.496518 1.947287 1.276973 1.193971 1.333563 1.203330 1.826469 2.165937 1.221584 1.478050 2.752373 2.172448 2.151261 1.923410 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0.02557 0.01342 -0.07727 -0.07815 -0.01801 -0.08912 -0.09720 0.03399 -0.04262 0.30529 -0.03597 0.21630 -0.37126 -0.48545 0.44720 0.47441 -0.08431 -0.57543 0.29088 -0.49727 0.36168 0.72008 -0.00810 -0.08040 -0.00760 -0.00568 0.00630 -0.00664 0.02018 0.01069 0.00574 -0.00500 0.00234 -0.00337 -0.00118 0.00002 -0.00020 -0.00021 -0.00042 0.00007 0.00353 -0.00040 0.00058 0.00028 -0.00067 0.00042 0.00426 -0.00228 0.00157 -0.01579 -0.00784 -0.01596 0.04333 -0.03938 -0.03915 0.02077 0.07189 -0.01315 -0.04618 0.05878 0.02280 -0.10607 -0.12929 0.04185 -0.01481 -0.00986 0.00385 0.00743 -0.00217 -0.62457 0.51491 0.37833 -0.08800 -0.87763 -0.28703 -0.70336 -0.52993 0.27627 0.81088 0.93653 -0.23910 0.31019 0.99001 -0.18430 -0.01278 0.92372 0.94478 -0.16890 0.44610 0.02096 1.02239 -0.75138 -0.15539 0.08842 0.09395 -0.63825 -0.37582 -0.11649 -0.19118 -0.49999 -0.16538 -0.18220 0.09252 -0.14019 -0.16965 -0.63773 -0.35742 -1.03486 1.27196 0.73642 -1.04923 -0.35027 0.19677 1.31941 -0.66626 1.02793 0.31899 -1.13237 -0.05232 0.20926 0.07475 0.01089 -0.05889 -0.03612 -0.02916 -0.05990 -0.06805 0.12301 0.01776 0.02190 -0.00880 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97475 1.01107 1.08561 0.92440 1.79531 1.79175 1.79983 0.22840 0.22865 0.22835 0.82215 0.77628 0.87624 0.86100 0.77511 0.97570 1.13259 0.85905 0.98963 0.84348 1.26360 1.10404 0.99394 0.34547 0.20858 0.34405 1.17443 0.81403 0.73485 0.46897 0.79696 0.88598 0.87554 0.00738 0.01887 0.01178 1.17426 0.81431 0.72532 0.70432 0.92595 0.91061 0.86584 0.21101 0.19688 0.13979 1.17425 0.81430 0.72511 0.70805 0.89819 0.87353 0.93470 0.18951 0.13059 0.23276 1.17426 0.81431 0.72530 0.70437 0.92551 0.90809 0.86877 0.21071 0.19389 0.14327 1.17494 0.81359 0.80302 0.53874 0.87659 0.81599 0.65852 0.10528 0.06266 0.18630 0.50970 0.26444 0.50892 0.27254 0.50763 0.24974 0.50931 0.25986 0.50932 0.27743 0.50930 0.25985 0.50762 0.24972 0.50892 0.27257 0.50970 0.26437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C H H H H H H H H H -0.122452 -0.084414 0.211222 -0.668292 -0.681012 -0.668471 -0.035644 0.225859 0.218545 0.242633 0.230831 0.213248 0.230850 0.242657 0.218508 0.225932 0.00000 -1.45550100e+00 2.17214150e-01 -1.04196736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6995 0.5521 -0.0265 3.7406 -54.1091 -52.8700 -48.2943 0.3297 -0.0315 0.0620 -2.3513 -1.1122 3.4635 0.3297 -0.0315 0.0620 -38.9991 -26.4550 0.4541 -13.8554 -8.7623 0.0247 -7.9365 -12.5617 -0.0323 0.0950 -664.2920 -405.5465 -222.3810 -61.6043 -0.2674 -48.6040 1.0297 -0.3897 0.8638 -184.3987 -150.7580 -103.0034 0.3271 -0.2851 -19.4349 0 -730.7845083 7.376E-9 2.761E-5 -1.7481446,-0.8268808,2.5750254,0.2451317,-0.0234537,0.0460914 C01 [X(C5H9Cl1O1)] -1.455501 0.2172142 -0.0104197 @ -0.000007354 -0.000024286 -0.000002047 0.000046990 0.000048171 0.000014263 -0.000017423 0.000125923 0.000014913 0.000019517 0.000024911 -0.000012061 -0.000002171 -0.000059882 0.000015406 0.000005563 -0.000004291 -0.000017856 0.000010374 -0.000062018 -0.000046297 -0.000003133 -0.000011063 -0.000004666 -0.000022073 -0.000012537 0.000011258 -0.000000896 0.000014899 -0.000006506 0.000004637 -0.000014312 -0.000002984 -0.000015369 -0.000004743 0.000003332 0.000000118 -0.000018233 0.000006967 0.000002193 0.000015474 0.000006720 -0.000022311 -0.000012057 0.000000892 0.000001339 -0.000005955 0.000018667 111.50590000000001 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000062493 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 111.50590000000001 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29381.inp" -scrdir="/scratch/" chk=000062493-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 000062493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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| 0.000278 0.000057 0.004333 0.001569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.853162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.7701289295 96 216 96 32 32 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 0 111.50590000000001 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.732948 0.000000 2.897343 2.497344 0.000000 3.247223 3.522536 1.556420 0.000000 4.273366 2.838400 1.552733 2.550736 0.000000 3.245657 3.523369 1.556513 2.549513 2.551055 0.000000 1.937962 1.222869 1.534316 2.520135 2.494743 2.520080 0.000000 3.616833 3.501021 2.213456 1.104644 2.810042 3.523332 2.773910 0.000000 4.246893 4.444248 2.176233 1.104954 2.765840 2.785547 3.471735 1.789866 0.000000 2.792014 3.925667 2.210653 1.102150 3.520299 2.787737 2.801804 1.791434 1.793383 0.000000 4.583112 2.797995 2.208171 2.802415 1.103645 3.522480 2.752689 2.609377 3.120896 3.824753 0.000000 5.071289 3.931452 2.179523 2.783470 1.104250 2.783768 3.456998 3.151238 2.539954 3.791966 1.792104 0.000000 4.582685 2.798688 2.208393 3.522358 1.103655 2.803162 2.752816 3.827344 3.784200 4.384437 1.785365 1.792086 0.000000 2.791589 3.927912 2.210799 2.786701 3.520572 1.102166 2.803013 3.807223 3.130667 2.570624 4.384447 3.791593 3.826084 0.000000 4.246614 4.444368 2.176293 2.786790 2.764906 1.104958 3.471650 3.803991 2.565905 3.134235 3.783415 2.538963 3.119657 1.793418 0.000000 3.612293 3.501575 2.213648 3.523350 2.811849 1.104635 2.772720 4.390525 3.803706 3.807331 3.828776 3.153611 2.611870 1.791291 1.789857 0.000000 C5H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 2.8569637 1.6258645 1.3520202 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= 2080 NPrTT= 10043 LenC2= 2025 LenP2D= 7287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.46D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.548784997640 -730.315175769974 0.233609227666 -730.675326709888 -0.360150939914 -730.719026534436 -0.043699824548 -730.779293387262 -0.060266852826 -730.784020901994 -0.004727514731 -730.784610277879 -0.000589375885 -730.784613456897 -0.000003179018 -730.784614030344 -0.000000573447 -730.784496780719 0.000117249625 -730.784496805176 -0.000000024457 -730.784496747900 0.000000057276 -730.784497000763 -0.000000252863 -730.784497004766 -0.000000004003 -730.784497005153 -0.000000000387 -730.784497005165 -0.000000000011 -730.784497005170 -0.000000000005 -730.784497005 17 7.280875164056e+02 -2.471528280369e+03 6.388861380285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11812399. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805990. 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= 4656 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= 4.02D-15 1.96D-09 XBig12= 9.90D+01 4.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 4.02D+01 1.34D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 2.12D-01 8.13D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.12D-04 2.23D-03. 25 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.54D-08 2.06D-05. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 9.08D-13 1.39D-07. 1 vectors produced by pass 6 Test12= 4.02D-15 1.96D-09 XBig12= 2.66D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 221 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.449 -6.570 68.026 0.002 0.000 53.169 130.167 -25.720 137.943 0.006 -0.004 78.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT272.700S Sat Jun 3 01:53:53 2017 -100.69169 -18.81503 -10.05024 -9.96104 -9.90677 -9.90675 -9.90438 -9.17039 -6.99455 -6.98416 -6.98253 -1.02052 -0.77858 -0.73860 -0.63953 -0.63739 -0.58457 -0.47202 -0.44356 -0.42492 -0.42477 -0.39439 -0.38430 -0.35648 -0.35453 -0.34780 -0.33870 -0.31464 -0.31273 -0.27014 -0.26781 -0.25417 -0.09148 -0.03984 0.06915 0.09471 0.10404 0.10572 0.13354 0.14560 0.14822 0.15764 0.15839 0.17172 0.19085 0.19213 0.21560 0.22399 0.26651 0.27007 0.27224 0.29949 0.30624 0.33580 0.33975 0.36932 0.37402 0.38487 0.41699 0.44896 0.50073 0.50241 0.52077 0.60978 0.65162 0.69253 0.69947 0.75397 0.76213 0.80986 0.87100 0.87394 0.93177 0.94804 1.02832 1.05920 1.08125 1.10355 1.12159 1.13658 1.16307 1.23744 1.23951 1.27315 1.60282 5.89712 5.91980 5.93179 8.74377 22.37891 22.53088 22.60614 22.61760 22.63456 41.47017 217.62831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C H H H H H H H H H -0.122418 -0.084423 0.211071 -0.668225 -0.681023 -0.668370 -0.035657 0.225844 0.218543 0.242626 0.230853 0.213273 0.230865 0.242642 0.218495 0.225904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O C C C C C -0.122418 -0.084423 0.211071 0.018788 -0.006031 0.018670 -0.035657 0.00000 -1.30044205e+00 -6.88866981e-01 9.63778867e-05 7.64494247e+01 -6.56989525e+00 6.80255551e+01 1.54406704e-03 3.52669224e-04 5.31694187e+01 -16.5302 -15.8753 -5.8286 -0.0014 0.0018 0.0027 48.7865 164.4491 206.1214 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 48.5129 164.3922 206.1118 208.0125 247.4205 265.7724 296.2960 339.3943 358.7490 381.2452 449.1254 584.3953 648.2623 775.4968 888.0118 934.4630 935.0870 961.2764 1022.3438 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