Gaussian 09 GINC-KIMIK2132 CBGUSER 000081110 EM64L-G09RevD.01 11-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 181.53279999999995 0 1 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1980.inp" -scrdir="/scratch/" chk=000081110.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 000081110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 10 6 12 5 5 7 7 8 9 10 13 11 14 11 15 16 17 18 1.7208 1.3634 1.4257 1.2538 1.254 1.422 1.3949 1.3949 1.3948 1.3948 1.0876 1.3949 1.0871 1.3949 1.087 1.0935 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 2 16 16 17 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 7 7 7 8 8 6 9 9 10 13 13 11 14 14 8 11 11 10 15 15 16 17 18 17 18 18 116.9839 122.1896 118.9062 118.9042 121.0799 118.92 120.0001 120.7663 119.2359 119.9978 119.9983 119.6201 120.3816 120.0028 122.1917 117.8055 119.9833 120.0117 120.005 119.996 119.2282 120.7758 108.3794 109.4757 112.1086 108.5527 108.8217 109.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 3 3 4 4 2 2 8 8 2 2 7 7 5 5 6 6 6 6 13 13 7 7 14 14 1 1 8 8 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 16 17 18 6 9 6 9 5 9 5 9 10 13 10 13 11 14 11 14 1 11 1 11 10 15 10 15 9 15 9 15 89.9995 -89.9649 -161.8303 79.9322 -41.7032 -179.952 0.0064 0.0209 179.9794 -0.0051 -179.9632 179.9589 0.0007 179.9544 -0.0526 -0.0103 179.9827 -179.9548 0.031 0.0039 179.9898 -179.9198 0.0151 0.0873 -179.9778 0.0009 179.976 -179.9855 -0.0104 179.9245 -0.0502 -0.0105 -179.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3620 LenP2D= 12692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.48D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00331 0.00842 0.01968 0.02051 0.02124 0.02154 0.02156 0.02175 0.02214 0.02607 0.03202 0.09140 0.10177 0.10802 0.12006 0.14767 0.15806 0.15977 0.16290 0.16425 0.19477 0.20344 0.22386 0.23600 0.24364 0.24984 0.25029 0.27782 0.30454 0.34178 0.34292 0.34443 0.35035 0.35092 0.35170 0.35538 0.39371 0.41049 0.42609 0.44360 0.46383 0.46692 0.47896 0.50785 0.53351 0.70561 0.78364 RFO step: Lambda=-2.93213865D-08. 1 2 0.00050810 0.00000027 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42999 2.63534 2.80410 2.44318 2.43869 2.79089 2.69705 2.67769 2.67304 2.65512 2.06596 2.65659 2.06619 2.66799 2.06489 2.07736 2.09169 2.08302 2.04484 2.16276 2.05014 2.06999 2.15045 2.06263 2.06342 2.13003 2.04165 2.11141 2.09241 2.06999 2.12036 2.10253 2.06993 2.11073 2.07488 2.07671 2.13151 2.06454 2.11033 2.10830 1.83004 1.92529 1.91684 1.92291 1.92585 1.93999 1.67418 -1.59377 3.07636 1.00648 -1.13771 2.65565 -0.47093 -0.51068 2.64593 -0.13075 2.99523 3.13726 -0.01994 -3.02927 0.08135 -0.00763 3.10299 -3.12084 0.01988 0.03560 -3.10687 -3.13460 0.02048 0.03888 -3.08922 -0.02263 3.12573 3.11987 -0.01496 -3.13332 0.00152 -0.00523 3.12960 0.00004 0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00011 0.00010 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00004 -0.00003 0.00002 -0.00004 0.00064 0.00071 -0.00064 -0.00066 -0.00061 -0.00005 -0.00024 -0.00007 -0.00025 -0.00028 -0.00009 -0.00035 -0.00017 0.00006 0.00000 0.00012 0.00005 0.00025 0.00025 0.00008 0.00007 -0.00003 0.00002 0.00003 0.00009 0.00006 0.00007 0.00007 0.00007 -0.00006 -0.00007 -0.00011 -0.00012 0.00017 0.00003 -0.00002 -0.00005 0.00006 0.00008 0.00002 -0.00012 -0.00009 0.00002 -0.00001 0.00002 0.00000 -0.00009 -0.00001 0.00000 -0.00002 0.00000 -0.00017 -0.00001 0.00008 -0.00008 -0.00006 0.00007 -0.00004 -0.00009 0.00000 0.00009 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00005 0.00011 -0.00006 0.00005 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00002 -0.00003 0.00014 -0.00014 -0.00085 -0.00086 -0.00087 0.00005 0.00031 -0.00005 0.00021 -0.00015 -0.00042 0.00013 -0.00014 0.00040 0.00023 0.00012 -0.00005 -0.00020 -0.00016 0.00005 0.00010 -0.00010 -0.00003 0.00008 0.00015 0.00004 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00005 -0.00003 0.00020 0.00006 0.00000 -0.00006 0.00003 0.00007 -0.00004 -0.00010 -0.00009 0.00002 -0.00001 0.00003 0.00000 -0.00009 -0.00001 0.00000 -0.00002 0.00000 -0.00018 0.00003 0.00006 -0.00009 -0.00016 0.00017 -0.00003 -0.00016 0.00004 0.00012 -0.00008 0.00009 -0.00002 -0.00008 0.00005 0.00002 -0.00006 -0.00005 0.00012 -0.00005 0.00005 0.00000 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00007 0.00079 0.00057 -0.00149 -0.00152 -0.00149 0.00000 0.00007 -0.00012 -0.00004 -0.00043 -0.00051 -0.00022 -0.00030 0.00046 0.00022 0.00024 0.00000 0.00005 0.00009 0.00013 0.00017 -0.00013 -0.00001 0.00011 0.00023 0.00011 0.00009 0.00007 0.00004 -0.00004 -0.00002 -0.00017 -0.00015 3.43018 2.63540 2.80410 2.44312 2.43872 2.79096 2.69701 2.67759 2.67295 2.65514 2.06595 2.65663 2.06619 2.66790 2.06488 2.07737 2.09167 2.08302 2.04466 2.16279 2.05021 2.06990 2.15029 2.06279 2.06340 2.12987 2.04169 2.11153 2.09233 2.07008 2.12034 2.10245 2.06998 2.11075 2.07482 2.07666 2.13163 2.06449 2.11038 2.10830 1.83005 1.92535 1.91685 1.92290 1.92585 1.93993 1.67497 -1.59320 3.07487 1.00496 -1.13920 2.65564 -0.47086 -0.51080 2.64589 -0.13118 2.99473 3.13703 -0.02024 -3.02881 0.08157 -0.00739 3.10299 -3.12078 0.01997 0.03573 -3.10670 -3.13474 0.02047 0.03899 -3.08899 -0.02252 3.12582 3.11993 -0.01492 -3.13336 0.00149 -0.00540 3.12946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001836 0.000508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.067188e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 10 6 12 5 5 7 7 8 9 10 13 11 14 11 15 16 17 18 1.8151 1.3946 1.4839 1.2929 1.2905 1.4769 1.4272 1.417 1.4145 1.405 1.0933 1.4058 1.0934 1.4118 1.0927 1.0993 1.1069 1.1023 -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 = 0.0|-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 6 3 3 4 2 2 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 2 16 16 17 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 7 7 7 8 8 6 9 9 10 13 13 11 14 14 8 11 11 10 15 15 16 17 18 17 18 18 117.1605 123.9172 117.4645 118.6019 123.2116 118.1799 118.2255 122.0415 116.978 120.9749 119.8861 118.6017 121.4877 120.466 118.5981 120.9359 118.882 118.9868 122.1267 118.2894 120.913 120.7964 104.8538 110.311 109.8268 110.1745 110.3431 111.1533 -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 12 12 6 6 6 3 3 4 4 2 2 8 8 2 2 7 7 5 5 6 6 6 6 13 13 7 7 14 14 1 1 8 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 16 17 18 6 9 6 9 5 9 5 9 10 13 10 13 11 14 11 14 1 11 1 11 10 15 10 15 9 15 9 95.9237 -91.3164 176.2624 57.6668 -65.1863 152.1573 -26.9824 -29.2597 151.6006 -7.4916 171.6142 179.7515 -1.1426 -173.5641 4.6611 -0.4372 177.7881 -178.8107 1.139 2.0398 -178.0105 -179.5995 1.1735 2.2277 -176.9993 -1.2964 179.0914 178.7551 -0.8572 -179.5259 0.0868 -0.2997 -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 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.076058 0.000000 6.619997 4.079312 0.000000 6.639862 2.469951 2.195330 0.000000 5.932394 2.826682 1.253787 1.253955 0.000000 3.999657 1.363425 3.576143 2.743498 2.448919 0.000000 4.510490 2.401731 2.306009 2.306126 1.422000 1.394914 0.000000 2.702850 2.375730 4.721942 4.137237 3.722293 1.394901 2.416052 0.000000 3.999950 3.669088 2.711932 3.563603 2.430039 2.415961 1.394829 2.789735 0.000000 1.720768 3.652091 4.932840 4.949457 4.211638 2.415928 2.789723 1.394795 2.415960 0.000000 2.703290 4.153011 4.106400 4.721154 3.709906 2.789749 2.416012 2.415977 1.394902 1.394865 0.000000 5.770955 1.425681 4.623880 2.887736 3.442370 2.378122 3.239826 3.211145 4.471317 4.450493 4.964731 0.000000 2.858643 2.603600 5.683663 4.796337 4.597445 2.151316 3.399086 1.087572 3.877289 2.159322 3.404134 3.272995 0.000000 4.834493 4.573425 2.438733 3.934929 2.687702 3.415346 2.177798 3.876211 1.087051 3.385787 2.131216 5.312041 4.963776 0.000000 2.866213 5.239967 4.749758 5.672986 4.575031 3.876657 3.395788 3.406175 2.146624 2.163049 1.086979 6.021799 4.310026 2.432776 0.000000 6.789247 2.052171 5.062549 3.041574 3.920259 3.264475 4.026829 4.183254 5.349374 5.468019 5.954710 1.093493 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97451 1.00979 1.09144 0.92277 1.78335 1.80334 1.80199 0.22816 0.22671 0.22745 0.68492 0.93742 0.91299 0.51694 0.92941 0.94781 1.13216 0.85957 0.93185 0.88995 1.24933 1.12779 1.10970 0.35380 0.26002 0.33631 1.13266 0.85889 0.98429 0.91974 1.32489 0.95130 1.04764 0.41726 0.20647 0.36288 1.13267 0.85886 0.98564 0.92828 1.19333 1.09789 1.03008 0.33630 0.25918 0.35561 1.15951 0.83051 0.89676 0.58419 1.02103 0.96685 0.98660 0.17629 0.04989 0.30019 1.17437 0.81390 0.77728 0.25356 0.90846 0.85743 0.80199 -0.01936 -0.07540 0.17794 1.17422 0.81392 0.76484 0.30663 0.81008 0.95470 0.87943 -0.03676 -0.09886 0.21640 1.17430 0.81401 0.75097 0.52917 0.91114 0.94456 0.79593 0.00039 0.16140 0.22036 1.17436 0.81401 0.75787 0.54912 0.92521 0.95767 0.74516 0.05557 0.15019 0.20582 1.17440 0.81393 0.75843 0.61644 0.81237 0.96453 0.81553 -0.07173 0.04182 0.24208 1.17433 0.81407 0.75184 0.52097 0.93297 0.92127 0.78558 0.04269 0.01458 0.21961 1.17431 0.81431 0.74984 0.66959 0.95941 0.90816 0.79031 0.19213 0.15987 0.11505 0.50941 0.20645 0.50830 0.19569 0.51356 0.22041 0.51483 0.22838 0.51922 0.26317 0.51703 0.25988 3.5328 -1.2106 -1.7708 4.1330 -87.0720 -69.2088 -75.6245 6.7543 2.4197 3.3250 -9.7702 8.0930 1.6773 6.7543 2.4197 3.3250 -51.9730 -1.2605 6.0532 -13.4123 -9.4733 -2.1026 -32.1374 4.3065 -7.4266 -7.9648 -2339.9714 -795.4625 -120.7810 44.8614 0.2462 55.8282 3.7088 -4.0914 -6.9301 -506.7106 -391.5781 -167.8015 1.2880 3.1833 -4.3579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.185743 0.000000 6.744101 4.168932 0.000000 6.826381 2.806913 2.280108 0.000000 6.082788 2.979997 1.292876 1.290499 0.000000 4.106935 1.394560 3.639332 2.913538 2.540599 0.000000 4.607412 2.482355 2.369373 2.381457 1.476875 1.427216 0.000000 2.780673 2.412252 4.779338 4.302650 3.814633 1.416974 2.440830 0.000000 4.090454 3.762035 2.774533 3.587921 2.465236 2.473013 1.414509 2.825690 0.000000 1.815070 3.698010 4.969598 5.041612 4.267872 2.442529 2.792352 1.405028 2.418856 0.000000 2.787738 4.250620 4.166413 4.784043 3.770170 2.862179 2.448184 2.465201 1.405808 1.411841 0.000000 5.950302 1.483867 4.947298 3.035900 3.669564 2.456807 3.411396 3.300356 4.688281 4.583154 5.178061 0.000000 2.927814 2.614325 5.735911 4.998372 4.698935 2.164766 3.428530 1.093259 3.918225 2.184934 3.458441 3.309077 0.000000 4.967126 4.636666 2.438909 3.844309 2.632156 3.450904 2.162616 3.918560 1.093379 3.422019 2.179939 5.514132 5.010737 0.000000 2.923845 5.342476 4.831190 5.724915 4.643611 3.954817 3.443367 3.452599 2.179127 2.183341 1.092694 6.250169 4.359276 2.529286 0.000000 6.794246 2.060736 5.597597 3.595781 4.378927 3.327261 4.295986 4.144326 5.631707 5.496812 6.146990 1.099293 3.981815 6.434840 7.231951 0.000000 5.492352 2.137117 5.694397 3.916876 4.403778 2.740938 3.853125 3.128343 4.937897 4.370182 5.160239 1.106873 2.924317 5.851248 6.182646 1.809115 0.000000 6.445232 2.127546 4.482480 2.373155 3.232453 2.785066 3.303779 3.834622 4.577775 4.943464 5.277312 1.102288 4.084277 5.245526 6.314049 1.807203 1.822302 0.000000 1.3998979 0.5038904 0.3804769 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3605 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.10D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.62295132748 -1009.60059741309 0.022353914398 -1009.88213773242 -0.281540319330 -1009.69711955664 0.185018175771 -1009.90964043681 -0.212520880170 -1009.93688249982 -0.027242063006 -1009.93776147869 -0.000878978871 -1009.93797383779 -0.000212359097 -1009.93798563514 -0.000011797354 -1009.93798676919 -0.000001134048 -1009.93803318422 -0.000046415025 -1009.93803331246 -0.000000128240 -1009.93803290698 0.000000405478 -1009.93803334401 -0.000000437032 -1009.93803337646 -0.000000032448 -1009.93803337746 -0.000000000998 -1009.93803337751 -0.000000000053 -1009.93803337753 -0.000000000018 -1009.93803337753 0.000000000000 -1009.93803338 19 1.007246230946e+03 -3.930038878375e+03 1.137739873889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38990177e+00 -4.76287885e-01 -6.96702610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.041118386 -0.006851815 -0.000584750 0.004877497 -0.013427166 0.027718490 -0.010517881 0.054203354 -0.007112046 -0.036478949 -0.034229983 0.005007304 0.000935522 -0.003167620 0.000561560 0.004106407 -0.011492935 -0.001266418 0.013636008 0.009410074 -0.003178130 0.010069006 -0.007214231 0.001479809 0.009189339 0.012808481 -0.001396113 -0.027153551 0.000724206 0.002139464 0.001944093 0.014123818 -0.002565630 -0.007726720 -0.012744714 -0.014476421 -0.000463528 -0.004448665 0.001009499 -0.007076425 0.001401492 0.000335184 0.003981294 0.002712182 -0.000579829 -0.003765331 -0.000348359 0.003415997 0.006280011 -0.005938163 -0.005258905 -0.002955179 0.004480044 -0.005249066 0.054203354 0.014178029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.95905465235 -1009.95909418059 -0.000039528233 -1009.95909393111 0.000000249476 -1009.95909382465 0.000000106462 -1009.95909431049 -0.000000485838 -1009.95909469532 -0.000000384832 -1009.95909472183 -0.000000026511 -1009.95909472189 -0.000000000063 -1009.95909472189 0.000000000002 -1009.95909472189 0.000000000007 -1009.95909472 10 1.006254939980e+03 -3.887597549118e+03 1.117202479888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -100.730202 -18.809084 -18.807662 -18.804986 -14.220554 -10.013369 -10.004214 -9.991271 -9.958039 -9.957315 -9.952705 -9.951533 -9.209161 -7.035027 -7.021312 -7.020609 -1.117981 -0.985456 -0.961169 -0.845209 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1.07637 -0.28669 1.44710 0.57882 0.38562 -0.32241 0.17564 0.07831 -0.07245 -0.02797 -0.50517 0.15088 0.07358 -0.07421 0.02607 -0.12096 -0.05419 0.31167 -0.05734 0.07858 0.05101 0.08681 0.03953 0.29534 0.15994 -0.04073 -0.24107 -0.09744 0.05283 0.06261 0.10329 0.15379 0.00058 -0.14650 -0.25082 -0.22320 0.00651 0.06063 0.01007 0.11617 0.02868 0.34510 -0.13703 -0.09873 -0.76653 0.14389 -0.98635 -0.85292 0.36382 0.01491 -0.35295 -0.22681 0.08760 1.16517 -0.52214 1.89880 -0.28584 -1.42657 -0.11838 0.14827 0.02303 0.08303 0.10768 0.10000 0.00018 0.01032 0.01032 -0.03672 0.00557 0.01291 -0.20187 -0.03764 -0.01444 -0.02463 -0.00889 0.00552 0.00989 0.01508 0.01357 -0.00742 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97475 1.01022 1.09155 0.92819 1.78225 1.80290 1.80218 0.22878 0.22710 0.22776 0.66391 0.92743 0.91161 0.55968 0.94738 0.96721 1.13230 0.85945 0.93986 0.90931 1.23795 1.09321 1.10434 0.37182 0.26419 0.36718 1.13277 0.85882 0.99218 0.93128 1.32804 0.90912 1.04536 0.43126 0.21341 0.35811 1.13276 0.85882 0.99121 0.93310 1.17696 1.09214 1.01618 0.34739 0.30271 0.34483 1.15966 0.83050 0.89333 0.64965 0.99717 0.94968 0.96329 0.17472 0.08236 0.27728 1.17445 0.81395 0.77359 0.31483 0.88695 0.84200 0.79729 -0.00479 -0.05761 0.17750 1.17435 0.81395 0.76316 0.37333 0.78440 0.93384 0.86602 -0.05484 -0.12951 0.22157 1.17435 0.81404 0.75229 0.54281 0.89724 0.94239 0.79076 -0.00796 0.14706 0.23044 1.17439 0.81404 0.75856 0.55655 0.91757 0.94720 0.74602 0.04849 0.13377 0.21977 1.17453 0.81395 0.75578 0.64743 0.77015 0.94851 0.80734 -0.05497 -0.01018 0.24266 1.17436 0.81412 0.75267 0.53555 0.92737 0.91529 0.77992 0.06470 0.02592 0.22096 1.17440 0.81429 0.75077 0.69536 0.94630 0.87045 0.80283 0.17303 0.15526 0.13034 0.50581 0.20982 0.50553 0.20788 0.50924 0.22154 0.51279 0.24351 0.51292 0.27284 0.50871 0.23169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.020734 -0.279605 -0.200341 -0.196095 0.022368 0.281833 0.253735 -0.283423 -0.316371 -0.095207 -0.210857 -0.513020 0.284367 0.286588 0.269221 0.243701 0.214240 0.259601 0.00000 1.15930855e+00 -5.69895210e-01 -6.03188222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9467 -1.4485 -1.5332 3.6238 -88.1834 -67.4598 -76.8966 7.7595 1.0316 1.5795 -10.6701 10.0535 0.6166 7.7595 1.0316 1.5795 -63.5760 -11.7755 8.1352 -16.3529 -10.7067 4.0042 -32.0299 1.6514 -9.7502 -3.5977 -2446.5095 -849.4757 -131.9168 63.2077 -77.3365 80.8448 -11.8996 -63.6336 -14.8970 -528.9811 -413.1494 -181.2874 -9.4020 -8.3053 -0.2765 0 -1009.9590947 4.55E-9 2.507E-5 -7.9329715,7.4745201,0.4584515,5.7689836,0.7669876,1.1743555 C01 [X(C7H6Cl1N1O3)] 1.1593085 -0.5698952 -0.6031882 @ 0.000035930 -0.000007008 0.000003754 -0.000022546 -0.000014217 0.000025391 0.000011925 -0.000048240 -0.000016702 -0.000007365 -0.000029937 -0.000011120 -0.000016903 0.000076213 0.000035453 0.000036001 -0.000002412 -0.000017955 0.000066011 0.000006111 -0.000016289 -0.000037040 -0.000009843 -0.000004713 -0.000044097 -0.000020862 0.000005090 -0.000061198 0.000053681 -0.000005267 0.000031681 -0.000025840 0.000010370 0.000008870 0.000028269 0.000003187 0.000001655 0.000002739 -0.000000749 0.000005108 0.000004108 0.000004613 -0.000000936 -0.000002358 0.000007047 -0.000001947 -0.000004266 -0.000007681 -0.000005705 0.000006594 -0.000005355 0.000000558 -0.000012736 -0.000009073 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000081110 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23330.inp" -scrdir="/scratch/" chk=000081110-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 000081110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000084 0.000033 0.027605 0.008531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.1810001803 140 324 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.185744 0.000000 6.744101 4.168932 0.000000 6.826382 2.806913 2.280108 0.000000 6.082788 2.979996 1.292877 1.290499 0.000000 4.106935 1.394559 3.639332 2.913539 2.540599 0.000000 4.607412 2.482355 2.369373 2.381457 1.476875 1.427217 0.000000 2.780674 2.412252 4.779338 4.302650 3.814633 1.416974 2.440831 0.000000 4.090455 3.762034 2.774533 3.587920 2.465236 2.473013 1.414509 2.825690 0.000000 1.815071 3.698010 4.969598 5.041612 4.267871 2.442529 2.792352 1.405029 2.418855 0.000000 2.787738 4.250620 4.166414 4.784043 3.770171 2.862180 2.448185 2.465201 1.405808 1.411841 0.000000 5.950302 1.483867 4.947298 3.035900 3.669564 2.456807 3.411396 3.300356 4.688280 4.583153 5.178061 0.000000 2.927814 2.614326 5.735911 4.998372 4.698936 2.164766 3.428531 1.093259 3.918225 2.184934 3.458442 3.309076 0.000000 4.967127 4.636666 2.438909 3.844310 2.632157 3.450905 2.162616 3.918560 1.093380 3.422019 2.179939 5.514132 5.010737 0.000000 2.923846 5.342476 4.831190 5.724915 4.643611 3.954817 3.443367 3.452600 2.179127 2.183341 1.092694 6.250169 4.359276 2.529285 0.000000 6.794247 2.060736 5.597597 3.595780 4.378927 3.327261 4.295986 4.144326 5.631707 5.496812 6.146991 1.099293 3.981815 6.434840 7.231951 0.000000 5.492352 2.137117 5.694397 3.916875 4.403778 2.740938 3.853125 3.128343 4.937896 4.370181 5.160240 1.106873 2.924317 5.851248 6.182645 1.809115 0.000000 6.445232 2.127546 4.482479 2.373154 3.232452 2.785066 3.303779 3.834622 4.577774 4.943464 5.277313 1.102289 4.084277 5.245526 6.314049 1.807203 1.822303 0.000000 C7H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,10,7,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5s6;s6;s7;s1s8;s9s10;s2;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.3998979 0.5038903 0.3804769 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= 3916 NPrTT= 19970 LenC2= 3605 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.10D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.64458178987 -1009.57697803206 0.067603757815 -1009.92636005677 -0.349382024710 -1009.92130724652 0.005052810252 -1009.88623305379 0.035074192726 -1009.95677565366 -0.070542599872 -1009.95888839304 -0.002112739378 -1009.95900234161 -0.000113948571 -1009.95902771725 -0.000025375636 -1009.95902855367 -0.000000836426 -1009.95908231502 -0.000053761343 -1009.95908229331 0.000000021705 -1009.95908198142 0.000000311897 -1009.95908232621 -0.000000344800 -1009.95908246932 -0.000000143107 -1009.95908247116 -0.000000001834 -1009.95908247121 -0.000000000054 -1009.95908247122 -0.000000000009 -1009.95908247 18 1.006255017518e+03 -3.887597693621e+03 1.117202593451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 4.54D+02 1.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 3.84D+02 5.62D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 1.28D+00 1.79D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 1.40D-03 4.80D-03. 50 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 3.44D-07 5.79D-05. 7 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 4.23D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 5.32D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.36D-15 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.787 -0.287 117.176 0.602 -1.338 47.370 324.618 -4.123 280.953 0.453 6.734 79.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570.500S 2017-06-11T15:40:11.000+02:00 -100.73020 -18.80908 -18.80766 -18.80499 -14.22055 -10.01337 -10.00421 -9.99126 -9.95804 -9.95731 -9.95270 -9.95153 -9.20916 -7.03502 -7.02131 -7.02061 -1.11798 -0.98546 -0.96117 -0.84521 -0.80398 -0.74209 -0.72610 -0.66169 -0.63661 -0.59231 -0.55375 -0.50811 -0.48827 -0.47634 -0.46882 -0.45106 -0.44331 -0.42966 -0.42390 -0.40229 -0.38619 -0.37758 -0.36882 -0.33223 -0.31142 -0.29457 -0.27707 -0.26806 -0.26112 -0.25684 -0.24488 -0.24033 -0.14447 -0.08109 -0.06724 -0.04017 0.02094 0.04720 0.06231 0.09605 0.09940 0.11600 0.12709 0.13905 0.15344 0.16294 0.17052 0.18781 0.19625 0.20652 0.21128 0.23229 0.25170 0.26072 0.26998 0.29698 0.30387 0.31442 0.32061 0.33170 0.34310 0.34754 0.36434 0.37515 0.37761 0.38789 0.39864 0.42200 0.45104 0.46536 0.47382 0.49629 0.52636 0.54944 0.55906 0.58465 0.59210 0.59682 0.63618 0.64547 0.65940 0.67410 0.70478 0.71067 0.76365 0.79315 0.80284 0.82290 0.84907 0.86173 0.87791 0.90180 0.94261 0.95152 0.97723 0.98370 1.06471 1.06507 1.09599 1.12925 1.16854 1.17594 1.26015 1.33090 1.39319 1.54562 1.67997 1.73177 5.84887 5.88217 5.88286 8.77650 22.20923 22.47577 22.50937 22.53760 22.60387 22.64078 22.72796 31.32632 41.44249 41.52102 41.54306 217.67775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.020741 -0.279588 -0.200338 -0.196089 0.022311 0.281775 0.253882 -0.283486 -0.316356 -0.095204 -0.210870 -0.513028 0.284380 0.286574 0.269224 0.243709 0.214239 0.259606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N C C C C C C C -0.020741 -0.279588 -0.200338 -0.196089 0.022311 0.281775 0.253882 0.000894 -0.029782 -0.095204 0.058354 0.204526 0.00000 1.13083876e+00 5.75311485e-01 6.50224657e-01 1.59787382e+02 -2.87373208e-01 1.17175903e+02 6.02253678e-01 -1.33775064e+00 4.73701018e+01 -10.2229 -0.0787 0.0028 0.0030 0.0030 4.6835 39.9105 77.5490 115.2864 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 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 39.7658 77.5454 115.2837 131.3724 145.5322 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