Gaussian 09 GINC-KIMIK2025 CBGUSER 000025529 EM64L-G09RevD.01 29-Apr-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 295.6137999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10801.inp" -scrdir="/scratch/" chk=000025529.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 000025529 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 15 16 17 18 18 20 20 21 19 12 13 16 29 17 30 14 25 26 15 27 28 10 12 14 11 13 15 13 16 12 17 18 20 19 21 19 22 21 23 24 1.7273 1.2241 1.2241 1.3658 0.968 1.3634 0.9686 1.4142 1.0117 1.0099 1.414 1.0099 1.0117 1.3964 1.4771 1.4001 1.3963 1.4772 1.4001 1.4772 1.3999 1.4772 1.4001 1.3951 1.3952 1.3952 1.3952 1.3934 1.0884 1.3934 1.0874 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 16 17 14 14 25 15 15 27 10 10 12 11 11 13 8 8 13 9 9 12 2 2 8 3 3 9 6 6 8 7 7 9 4 4 10 5 5 11 14 14 19 1 1 16 15 15 21 17 17 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 25 26 26 27 28 28 12 14 14 13 15 15 13 16 16 12 17 17 8 11 11 9 10 10 8 18 18 9 20 20 10 19 19 11 21 21 19 22 22 16 18 18 21 23 23 20 24 24 111.2719 110.8568 119.8954 120.8553 119.2492 120.8578 119.8854 119.2567 120.4875 119.9056 119.6069 120.4822 119.9184 119.5995 120.4713 119.924 119.6047 120.4781 119.9169 119.605 121.0773 119.8847 119.0381 120.8782 120.079 119.0428 123.3171 116.6963 119.9866 123.3744 116.6463 119.9793 121.8808 118.1384 119.9808 123.113 116.9061 119.9809 120.0992 120.006 119.8948 121.2947 118.6015 120.1038 120.1015 120.9255 118.9729 120.103 120.4052 119.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 29 29 30 30 25 25 26 26 27 27 28 28 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 8 8 16 16 8 8 13 13 9 9 17 17 9 9 12 12 6 6 8 8 7 7 9 9 4 4 10 10 5 5 11 11 14 14 22 22 15 15 23 23 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 16 16 17 17 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 10 19 11 21 8 18 8 18 9 20 9 20 13 16 13 16 2 11 2 11 6 18 6 18 12 17 12 17 3 10 3 10 7 20 7 20 3 9 3 9 4 19 4 19 2 8 2 8 5 21 5 21 19 22 19 22 21 23 21 23 1 18 1 18 20 24 20 24 1 16 1 16 17 24 17 24 6.4009 -173.5267 0.0816 -179.8419 179.9592 -0.0491 0.058 -179.9503 0.0507 -179.9482 179.9558 -0.043 -0.028 179.9803 179.987 -0.0047 -179.9856 -0.0301 -0.0005 179.955 179.9868 -0.0046 0.0017 -179.9898 -0.028 179.9942 179.9778 0.0 -179.9801 -0.0301 0.0141 179.9642 -179.9893 0.0096 0.0165 -179.9847 -179.9909 0.0586 0.0008 -179.9496 -179.9217 0.0046 0.0865 -179.9872 -179.9853 0.0586 -0.0075 -179.9635 -179.9355 -0.0143 0.0865 -179.9923 -179.9778 0.0222 0.0142 -179.9858 179.9941 -0.0094 -0.0048 179.9917 -0.1355 179.9339 179.9355 0.0049 179.9451 -0.0551 0.0191 -179.981 -179.9467 -0.0143 0.0533 179.9857 -0.0096 179.9906 179.9939 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9649 LenP2D= 31729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01087 0.01361 0.01378 0.01503 0.01506 0.01561 0.01640 0.01746 0.01782 0.01801 0.01885 0.01892 0.01901 0.02022 0.02066 0.02111 0.02138 0.02153 0.02155 0.02160 0.02161 0.02166 0.02167 0.02272 0.04886 0.10792 0.11487 0.11969 0.13391 0.15715 0.15988 0.16000 0.16005 0.16008 0.16082 0.17169 0.20331 0.21041 0.22491 0.23836 0.23944 0.24834 0.24895 0.25000 0.25000 0.25017 0.25028 0.25168 0.25466 0.28450 0.30212 0.30869 0.33441 0.33602 0.34379 0.35006 0.35094 0.35212 0.37913 0.38293 0.38759 0.41374 0.41938 0.43350 0.43823 0.44648 0.44744 0.45559 0.45678 0.45690 0.45720 0.45830 0.45996 0.46086 0.46556 0.48488 0.51722 0.52335 0.61089 0.65182 0.69813 0.83686 0.93453 1.07565 RFO step: Lambda=-1.09167805D-06. 1 2 3 0.00139622 0.00000110 0.00000000 0.00000087 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.40799 2.51357 2.51384 2.57709 2.00513 2.58924 1.99286 2.59763 1.92269 1.95490 2.59711 1.95393 1.92313 2.72229 2.73868 2.72091 2.72485 2.73662 2.72146 2.76644 2.70525 2.75965 2.70048 2.71222 2.72021 2.70613 2.70071 2.62852 2.06861 2.62976 2.07170 2.06698 1.83745 1.84161 2.10973 2.03059 2.14287 2.03511 2.10671 2.14136 2.08134 2.08385 2.11800 2.07938 2.08636 2.11744 2.11154 2.11268 2.05896 2.11432 2.09717 2.07169 2.11881 2.07492 2.08946 2.11766 2.07519 2.09033 2.11418 2.09460 2.07441 2.11508 2.09634 2.07177 2.13577 2.09045 2.05697 2.13037 2.06615 2.08666 2.10894 2.08714 2.08710 2.06732 2.08633 2.12953 2.11989 2.07252 2.09078 2.10451 2.05907 2.11960 -0.00026 3.14102 -0.00117 3.14017 -3.14149 -0.00030 -0.00232 3.13887 -0.00009 3.14145 -3.14152 0.00002 0.00075 -3.14095 -3.14111 0.00038 3.14057 -0.00001 -0.00075 -3.14133 3.14075 -0.00045 -0.00111 3.14087 0.00055 -3.14118 -3.14119 0.00026 3.14092 0.00019 -0.00052 -3.14125 3.14155 0.00002 -0.00019 3.14146 3.14159 -0.00085 0.00010 3.14085 3.14119 -0.00010 -0.00051 3.14139 -3.14125 -0.00064 0.00047 3.14108 3.14096 -0.00037 -0.00076 3.14109 -3.14096 0.00047 0.00024 -3.14151 3.14145 0.00003 -0.00019 3.14157 0.00013 -3.14141 3.14143 -0.00012 -3.14115 0.00028 0.00019 -3.14157 -3.14150 0.00004 0.00025 -3.14139 0.00009 -3.14132 3.14151 0.00009 0.00008 -0.00005 0.00000 0.00003 0.00003 0.00012 0.00009 -0.00008 0.00000 -0.00005 -0.00010 -0.00004 0.00001 -0.00010 -0.00001 -0.00010 0.00004 0.00002 -0.00009 -0.00014 -0.00024 0.00006 0.00006 0.00001 -0.00004 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00024 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00004 0.00009 -0.00013 -0.00009 -0.00004 0.00013 -0.00004 0.00003 0.00000 0.00017 -0.00015 -0.00002 -0.00010 0.00009 0.00000 -0.00009 0.00006 0.00003 -0.00015 0.00017 -0.00002 0.00017 -0.00014 -0.00003 -0.00005 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00004 -0.00004 0.00000 0.00004 0.00006 0.00010 0.00012 -0.00001 0.00002 0.00012 0.00015 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 0.00005 0.00001 0.00004 0.00000 0.00006 0.00003 0.00007 0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 0.00001 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00003 0.00006 0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00029 0.00022 -0.00015 -0.00034 -0.00006 -0.00002 -0.00031 0.00001 -0.00003 -0.00032 0.00000 0.00001 0.00006 -0.00013 -0.00014 0.00014 -0.00003 -0.00016 -0.00011 0.00007 -0.00004 0.00013 -0.00005 -0.00013 -0.00016 -0.00003 0.00009 -0.00002 0.00003 -0.00002 0.00003 -0.00015 0.00037 -0.00003 -0.00028 0.00031 -0.00029 -0.00003 0.00032 -0.00002 -0.00010 0.00012 0.00000 -0.00012 0.00012 -0.00010 0.00004 0.00005 -0.00019 0.00004 0.00016 -0.00011 -0.00008 0.00019 0.00003 -0.00016 0.00012 -0.00008 -0.00004 0.00012 -0.00004 -0.00012 0.00016 -0.00008 0.00012 -0.00004 0.00022 -0.00015 -0.00007 -0.00008 0.00007 0.00001 0.00003 -0.00007 0.00004 -0.00003 0.00009 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00034 0.00092 0.00114 -0.00015 0.00020 0.00199 0.00233 0.00004 0.00014 0.00001 0.00011 -0.00057 -0.00052 -0.00036 -0.00030 0.00065 0.00002 0.00043 -0.00020 0.00066 0.00032 0.00088 0.00054 -0.00032 -0.00027 -0.00025 -0.00021 0.00066 -0.00023 0.00059 -0.00030 0.00009 0.00000 0.00016 0.00007 -0.00018 0.00069 -0.00023 0.00064 0.00047 0.00010 0.00052 0.00015 -0.00019 0.00043 -0.00023 0.00039 0.00050 0.00028 0.00054 0.00032 -0.00047 -0.00037 -0.00013 -0.00003 0.00004 -0.00008 0.00014 0.00001 -0.00018 -0.00026 0.00018 0.00010 -0.00036 -0.00022 -0.00015 -0.00001 -0.00016 -0.00008 -0.00026 -0.00018 -0.00006 -0.00021 0.00006 -0.00009 0.00019 -0.00041 -0.00028 0.00025 0.00065 0.00021 0.00019 0.00039 -0.00001 -0.00001 0.00039 -0.00003 -0.00001 -0.00018 0.00019 0.00014 -0.00014 0.00008 0.00016 -0.00004 -0.00031 0.00016 -0.00009 0.00013 0.00018 0.00030 0.00010 -0.00007 0.00001 -0.00003 0.00002 -0.00006 0.00011 0.00011 0.00014 0.00031 -0.00045 0.00029 0.00016 -0.00045 0.00009 0.00011 -0.00019 0.00012 0.00026 -0.00038 0.00020 0.00008 -0.00028 0.00013 -0.00014 0.00001 0.00007 0.00022 -0.00029 0.00026 -0.00001 -0.00024 -0.00007 0.00025 -0.00018 -0.00012 0.00033 -0.00021 -0.00012 0.00013 -0.00001 -0.00002 -0.00004 0.00005 0.00007 -0.00015 0.00008 -0.00009 0.00016 -0.00007 -0.00003 -0.00018 0.00021 0.00006 -0.00010 0.00004 0.00065 0.00033 0.00054 0.00065 0.00003 0.00012 0.00037 0.00046 0.00037 0.00036 -0.00009 -0.00011 -0.00019 -0.00001 -0.00024 -0.00006 0.00078 -0.00012 0.00083 -0.00007 0.00023 0.00013 0.00017 0.00008 -0.00039 -0.00029 -0.00030 -0.00020 0.00004 0.00007 -0.00005 -0.00002 0.00007 0.00009 0.00016 0.00018 0.00025 0.00022 0.00008 0.00005 -0.00033 -0.00001 -0.00015 0.00016 -0.00046 0.00042 -0.00056 0.00032 0.00032 0.00020 0.00041 0.00030 -0.00023 -0.00007 -0.00014 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00010 0.00032 -0.00021 0.00001 -0.00019 -0.00014 -0.00008 -0.00003 0.00029 0.00006 0.00013 -0.00010 -0.00003 -0.00009 0.00001 -0.00004 0.00016 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0.00091 -0.00016 0.00068 0.00014 0.00008 0.00037 0.00031 -0.00065 0.00085 -0.00079 0.00071 0.00082 0.00048 0.00095 0.00062 -0.00069 -0.00043 -0.00027 -0.00001 0.00009 -0.00008 0.00017 0.00000 -0.00009 0.00006 -0.00003 0.00011 -0.00056 -0.00036 -0.00023 -0.00004 0.00012 -0.00002 -0.00013 -0.00028 -0.00009 -0.00030 0.00007 -0.00013 3.40815 2.51345 2.51378 2.57720 2.00544 2.58938 1.99303 2.59771 1.92269 1.95487 2.59718 1.95390 1.92313 2.72217 2.73874 2.72090 2.72486 2.73666 2.72146 2.76630 2.70500 2.75978 2.70052 2.71230 2.72026 2.70626 2.70077 2.62853 2.06861 2.62976 2.07171 2.06695 1.83741 1.84209 2.10984 2.03062 2.14273 2.03511 2.10684 2.14123 2.08140 2.08386 2.11793 2.07950 2.08650 2.11718 2.11165 2.11280 2.05874 2.11426 2.09707 2.07186 2.11877 2.07506 2.08936 2.11795 2.07502 2.09021 2.11403 2.09480 2.07435 2.11492 2.09655 2.07172 2.13557 2.09070 2.05692 2.13058 2.06596 2.08665 2.10894 2.08705 2.08719 2.06727 2.08642 2.12950 2.11983 2.07242 2.09093 2.10460 2.05896 2.11963 0.00036 -3.14149 0.00030 -3.14123 3.14158 0.00002 0.00003 -3.14152 0.00032 -3.14125 3.14159 0.00002 -0.00002 -3.14148 3.14148 0.00001 -3.14118 -0.00011 0.00052 3.14158 -3.14155 0.00000 -0.00006 3.14149 -0.00016 3.14144 3.14144 -0.00015 -3.14157 0.00003 0.00001 -3.14157 -3.14147 0.00010 0.00013 -3.14148 -3.14153 0.00006 -0.00006 3.14153 3.14133 -0.00001 -0.00014 -3.14148 3.14128 0.00020 -0.00032 -3.14139 -3.14141 0.00012 0.00019 -3.14147 3.14153 0.00004 -0.00002 -3.14152 3.14154 -0.00005 -0.00003 3.14157 0.00005 -3.14135 3.14140 0.00000 3.14148 -0.00009 -0.00004 3.14158 -3.14138 0.00002 0.00012 3.14152 0.00000 3.14157 3.14158 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000063 0.009475 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365418e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 15 16 17 18 18 20 20 21 19 12 13 16 29 17 30 14 25 26 15 27 28 10 12 14 11 13 15 13 16 12 17 18 20 19 21 19 22 21 23 24 1.8034 1.3301 1.3303 1.3637 1.0611 1.3702 1.0546 1.3746 1.0174 1.0345 1.3743 1.034 1.0177 1.4406 1.4492 1.4398 1.4419 1.4482 1.4401 1.4639 1.4316 1.4603 1.429 1.4352 1.4395 1.432 1.4292 1.391 1.0947 1.3916 1.0963 1.0938 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 16 17 14 14 25 15 15 27 10 10 12 11 11 13 8 8 13 9 9 12 2 2 8 3 3 9 6 6 8 7 7 9 4 4 10 5 5 11 14 14 19 1 1 16 15 15 21 17 17 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 25 26 26 27 28 28 12 14 14 13 15 15 13 16 16 12 17 17 8 11 11 9 10 10 8 18 18 9 20 20 10 19 19 11 21 21 19 22 22 16 18 18 21 23 23 20 24 24 105.2782 105.5165 120.8786 116.344 122.7773 116.6034 120.7058 122.6908 119.2518 119.3958 121.3524 119.1397 119.5396 121.3207 120.9824 121.0476 117.97 121.1416 120.1592 118.6992 121.3988 118.884 119.7172 121.3329 118.8998 119.7673 121.1337 120.0116 118.8547 121.185 120.1115 118.7035 122.3704 119.7741 117.8554 122.0612 118.3817 119.5571 120.8336 119.5841 119.5823 118.4489 119.5382 122.0129 121.4609 118.7465 119.7926 120.5797 117.9759 121.4444 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 29 29 30 30 25 25 26 26 27 27 28 28 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 8 8 16 16 8 8 13 13 9 9 17 17 9 9 12 12 6 6 8 8 7 7 9 9 4 4 10 10 5 5 11 11 14 14 22 22 15 15 23 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 16 16 17 17 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 10 19 11 21 8 18 8 18 9 20 9 20 13 16 13 16 2 11 2 11 6 18 6 18 12 17 12 17 3 10 3 10 7 20 7 20 3 9 3 9 4 19 4 19 2 8 2 8 5 21 5 21 19 22 19 22 21 23 21 23 1 18 1 18 20 24 20 24 1 16 1 16 17 24 17 -0.015 -180.0329 -0.0668 -180.0818 180.0058 -0.017 -0.1329 -180.1557 -0.0053 -180.0084 180.004 0.0009 0.043 -179.9631 180.0277 0.0216 -180.0585 -0.0006 -0.0429 180.015 -180.0481 -0.0256 -0.0637 179.9589 0.0313 180.0235 180.0228 0.015 -180.0386 0.011 -0.03 -179.9803 -180.0022 0.0009 -0.0109 -180.0078 -180.0002 -0.0486 0.0057 179.9573 179.9769 -0.0055 -0.029 -180.0114 180.0195 -0.0369 0.0272 -180.0293 -180.0362 -0.021 -0.0438 -180.0286 180.0363 0.0271 0.014 -179.9952 179.9919 0.0018 -0.0112 179.9988 0.0075 -179.9895 179.9904 -0.0066 180.0255 0.0158 0.0109 180.0012 -179.9947 0.0023 0.0145 180.0115 0.0053 180.0154 179.9953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699014 0.000000 5.326609 5.343081 0.000000 2.949073 5.999908 2.526309 0.000000 8.873837 2.551442 6.007249 7.511913 0.000000 5.072620 2.586899 6.049019 5.569692 5.133525 0.000000 7.887006 6.047638 2.583873 5.105185 5.565670 7.614753 0.000000 4.520758 2.355196 3.599132 3.682036 4.353571 2.477022 5.203381 0.000000 6.535370 3.597682 2.352954 4.329500 3.688642 5.202643 2.477506 2.903769 0.000000 4.022513 3.606751 2.343702 2.417582 5.162998 3.738733 4.385645 1.396444 2.546118 0.000000 6.853244 2.341521 3.605155 5.143609 2.429954 4.384710 3.738943 2.546029 1.396335 2.903948 0.000000 5.997659 1.224122 4.118992 4.912441 2.878208 2.908471 4.972224 1.477085 2.494883 2.494960 1.477238 0.000000 5.210539 4.119007 1.224081 2.853718 4.924481 4.971705 2.909473 2.494841 1.477176 1.477179 2.494879 2.894931 0.000000 3.993004 2.805777 4.763243 4.158081 5.229545 1.414245 6.577491 1.400113 4.303686 2.420738 3.823929 2.487078 3.777616 0.000000 7.697603 4.761233 2.801944 5.202028 4.154926 6.576788 1.414002 4.303717 1.400148 3.823957 2.420829 3.777778 2.487093 5.703731 0.000000 2.726515 4.774348 2.786734 1.365772 6.538399 4.205439 5.251457 2.420788 3.823777 1.399912 4.303661 3.777613 2.486961 2.792850 4.973010 0.000000 8.231962 2.783208 4.772178 6.518172 1.363384 5.250560 4.205264 3.823867 2.420765 4.303844 1.400094 2.487171 3.777690 4.973200 2.792969 5.703654 0.000000 2.688813 4.199580 4.992400 3.647576 6.586983 2.391519 7.178902 2.420600 5.158727 2.793631 4.966628 3.769077 4.270770 1.395142 6.524981 2.416254 6.219671 0.000000 1.727339 5.008109 4.180748 2.368362 7.146517 3.680364 6.611392 2.793716 4.966508 2.420390 5.158727 4.270760 3.768990 2.416163 6.219539 1.395182 6.524959 1.393410 0.000000 8.941952 4.989505 4.195871 6.560217 3.634914 7.178112 2.390745 5.158799 2.420619 4.966737 2.793771 4.270968 3.769155 6.525072 1.395233 6.219570 2.416303 7.517479 7.387126 0.000000 9.176332 4.177309 5.005025 7.122650 2.350991 6.610561 3.679786 4.966627 2.793725 5.158906 2.420598 3.769240 4.270859 6.219734 2.416279 6.524937 1.395240 7.387225 7.517410 1.393420 0.000000 2.821583 4.865537 6.059501 4.520069 7.358290 2.594751 8.267279 3.407448 6.219626 3.882073 5.934974 4.641859 5.359204 2.156371 7.595698 3.401755 7.125563 1.088442 2.153629 8.552820 8.348514 0.000000 9.859479 6.052204 4.873495 7.341029 4.492871 8.265473 2.609297 6.222089 3.412578 5.941280 3.881026 5.358160 4.650321 7.597515 2.165278 7.133462 3.394476 8.556714 8.355024 1.087370 2.142865 9.603247 0.000000 10.227869 4.845898 6.069667 8.209509 2.577378 7.380656 4.538199 5.936708 3.880587 6.219811 3.408671 4.644774 5.357692 7.128213 3.397593 7.595363 2.159405 8.350447 8.553437 2.148047 1.086888 9.276939 2.455216 0.000000 5.087702 3.538001 6.870223 6.094226 6.059613 1.011747 8.566797 3.378412 6.181969 4.529488 5.395809 3.919992 5.851309 2.109515 7.565150 4.759893 6.247005 2.571953 3.962122 8.188847 7.614056 2.330181 9.276215 8.365339 0.000000 6.006898 1.885460 6.290014 6.189657 4.342970 1.009879 7.536982 2.718174 5.065383 4.101099 4.028461 2.595220 5.126938 2.117766 6.372841 4.831767 4.663848 3.318830 4.519360 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22403 0.97461 1.00946 1.09365 0.91443 1.78503 1.80139 1.80204 0.22828 0.22676 0.22753 0.70367 0.91376 0.91263 0.56371 0.87542 0.95089 1.13231 0.85941 0.95025 0.87286 1.32042 1.08526 1.04268 0.47870 0.19850 0.40099 1.13231 0.85941 0.95014 0.87517 1.32173 1.08518 1.04168 0.47968 0.19739 0.40063 1.13218 0.85954 0.94332 0.87349 1.22439 1.00732 1.26692 0.34912 0.22057 0.50245 1.13219 0.85954 0.94315 0.87526 1.21811 1.01143 1.26899 0.35567 0.21922 0.50768 1.15907 0.83133 0.81659 0.76787 1.01785 0.94057 1.18449 0.23712 0.19186 0.54659 1.15908 0.83132 0.81734 0.76753 1.01795 0.94349 1.17983 0.23028 0.19282 0.54469 1.17415 0.81372 0.74182 0.45896 0.90767 0.92352 0.84762 -0.06843 -0.18843 0.24023 1.17416 0.81372 0.74215 0.45708 0.90559 0.92574 0.84620 -0.07533 -0.17031 0.24061 1.17416 0.81371 0.74269 0.46182 0.90969 0.93158 0.83356 -0.04034 -0.24007 0.25967 1.17416 0.81372 0.74209 0.46101 0.91272 0.92841 0.83516 -0.01356 -0.22491 0.25916 1.17443 0.81360 0.78210 0.32031 0.95073 0.86640 0.72554 0.14234 0.07603 0.16196 1.17442 0.81360 0.78214 0.32185 0.95044 0.86594 0.72674 0.13963 0.07634 0.16139 1.17435 0.81383 0.76426 0.34178 0.95903 0.84471 0.78467 -0.21189 -0.02995 0.17446 1.17436 0.81384 0.76499 0.34358 0.96249 0.84252 0.78262 -0.17152 -0.02423 0.17375 1.17431 0.81380 0.76897 0.26128 0.95741 0.79954 0.82651 -0.07800 0.05731 0.17327 1.17434 0.81383 0.77282 0.29137 0.96911 0.79958 0.80589 0.05681 0.05533 0.18210 1.17427 0.81400 0.74572 0.54090 0.93587 0.91678 0.80430 0.12223 0.20434 0.23540 1.17431 0.81386 0.74105 0.70437 0.82406 0.94538 0.84436 -0.04880 0.16607 0.25928 1.17430 0.81404 0.74977 0.54598 0.92872 0.93627 0.78192 0.08736 0.16728 0.25037 1.17433 0.81402 0.75398 0.53990 0.94677 0.93029 0.76253 0.15665 0.04560 0.23366 0.51361 0.22824 0.51753 0.24442 0.51354 0.22163 0.49996 0.19350 0.47730 0.14460 0.47779 0.14485 0.50013 0.19688 0.46817 0.13308 0.46926 0.13596 -1.7551 -0.4178 0.1829 1.8134 -117.8154 -115.6788 -129.9504 -28.1194 0.3174 0.6103 3.3328 5.4694 -8.8022 -28.1194 0.3174 0.6103 -166.9811 -19.7366 -0.1851 -32.0563 -5.8476 0.2956 -29.3939 -5.6011 1.8281 1.1745 -5683.0747 -2107.5742 -131.9482 -493.0481 -0.0798 -373.8002 5.2346 -0.2316 -0.3594 -1289.4674 -1079.9092 -455.6701 1.4559 3.3028 1.0856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899106 0.000000 5.343754 5.561959 0.000000 2.995429 6.143996 2.464750 0.000000 8.954853 2.478564 6.139942 7.531941 0.000000 5.197236 2.610786 6.137768 5.623114 5.089102 0.000000 7.916039 6.137755 2.608644 5.073011 5.613091 7.617746 0.000000 4.647241 2.424493 3.724464 3.759008 4.309100 2.451401 5.223384 0.000000 6.583208 3.724031 2.422866 4.299778 3.754602 5.222794 2.452032 2.924566 0.000000 4.109961 3.717977 2.407283 2.449406 5.151320 3.752258 4.368009 1.440572 2.518994 0.000000 6.919619 2.403825 3.717058 5.145347 2.449126 4.364404 3.755125 2.516188 1.441929 2.877124 0.000000 6.096258 1.330125 4.232122 4.942546 2.860132 2.905254 4.978925 1.449249 2.527789 2.493174 1.460343 0.000000 5.264798 4.231948 1.330265 2.851782 4.940893 4.978285 2.905206 2.527761 1.448154 1.463936 2.491969 2.902357 0.000000 4.116101 2.892920 4.894161 4.249009 5.221743 1.374609 6.631100 1.439845 4.364215 2.486886 3.844397 2.518906 3.835752 0.000000 7.781831 4.893936 2.890056 5.208327 4.239410 6.630963 1.374330 4.364516 1.440135 3.847406 2.490131 3.836123 2.517812 5.804259 0.000000 2.786319 4.922624 2.780027 1.363740 6.560203 4.260178 5.229297 2.500364 3.808500 1.431555 4.308083 3.813110 2.481586 2.885767 4.999374 0.000000 8.327724 2.790494 4.909372 6.547578 1.370167 5.238094 4.244047 3.810382 2.488326 4.305931 1.429033 2.485762 3.802733 5.004552 2.869957 5.737062 0.000000 2.767759 4.325383 5.062671 3.699660 6.608206 2.433738 7.207568 2.475411 5.196457 2.839571 4.990729 3.815167 4.303118 1.435247 6.605989 2.469262 6.266912 0.000000 1.803431 5.126121 4.211370 2.418682 7.151791 3.705119 6.619278 2.843810 4.971500 2.452701 5.160517 4.292864 3.783837 2.457871 6.271183 1.432021 6.553359 1.390951 0.000000 9.049506 5.059866 4.326590 6.599108 3.681339 7.206798 2.438409 5.197187 2.477363 4.995388 2.842398 4.302283 3.816743 6.606371 1.439473 6.266263 2.450025 7.597750 7.448086 0.000000 9.284959 4.219512 5.137718 7.157403 2.404464 6.630820 3.714485 4.985691 2.858454 5.177797 2.469718 3.796053 4.306434 6.284806 2.469746 6.569047 1.429152 7.460447 7.568198 1.391609 0.000000 2.887167 4.999556 6.127883 4.570871 7.396487 2.673874 8.302186 3.468329 6.269304 3.934178 5.974000 4.705567 5.397576 2.193067 7.687181 3.454162 7.188173 1.094663 2.153228 8.644634 8.436925 0.000000 9.965241 6.129585 4.991141 7.377597 4.560157 8.303091 2.665941 6.268911 3.466230 5.974320 3.938695 5.398551 4.700803 7.686978 2.189034 7.180072 3.442934 8.642363 8.420204 1.096299 2.157427 9.700222 0.000000 10.333675 4.839564 6.215522 8.250239 2.604587 7.374654 4.608518 5.938717 3.951977 6.235692 3.447819 4.653403 5.399764 7.171137 3.468881 7.639241 2.169209 8.409781 8.596976 2.172804 1.093798 9.350210 2.506986 0.000000 5.255619 3.540327 6.979189 6.188240 6.001174 1.017443 8.587582 3.377871 6.215109 4.572478 5.381847 3.922594 5.881228 2.088135 7.632178 4.850670 6.231667 2.640649 4.024363 8.224240 7.633578 2.443791 9.320533 8.352760 0.000000 6.111374 1.778629 6.295377 6.172217 4.208835 1.034490 7.434489 2.596153 4.985841 4.026550 3.902538 2.484616 5.035864 2.054699 6.320621 4.820857 4.545871 3.349436 4.509710 6.704236 5.969871 3.699608 7.792970 6.618078 1.801386 0.000000 7.119759 6.300500 1.780786 4.195008 6.168397 7.439524 1.033976 4.991500 2.601305 3.910982 4.033187 5.041591 2.490019 6.325677 2.056840 4.539241 4.809481 6.710359 5.963980 3.355418 4.523200 7.795776 3.691902 5.491639 8.362568 7.397792 0.000000 8.878491 6.977378 3.539733 5.985929 6.173484 8.586836 1.017676 6.215227 3.377509 5.385680 4.574014 5.880535 3.922820 7.631991 2.086338 6.223229 4.831575 8.225234 7.623023 2.642213 4.027582 9.319857 2.431337 4.751460 9.566666 8.356407 1.800396 0.000000 4.051009 6.084935 1.483184 1.061070 7.139470 6.019320 4.065591 3.852978 3.630439 2.416911 4.695370 4.796035 2.228273 4.663588 4.340366 1.936040 6.030709 4.405294 3.268133 5.764975 6.463661 5.374356 6.468911 7.554960 6.709304 6.414684 3.153462 4.951288 0.000000 8.267695 1.506451 6.090800 7.153869 1.054578 4.091625 6.015454 3.650533 3.854791 4.711484 2.418719 2.245034 4.803598 4.365218 4.658833 6.057380 1.939739 5.785604 6.470735 4.389670 3.256579 6.499942 5.364051 3.621660 4.975559 3.176325 6.419036 6.700230 6.903443 0.000000 0.4960701 0.2068114 0.1459606 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9636 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1407.80242872886 -1407.81143477756 -0.009006048699 -1408.05358449577 -0.242149718203 -1408.06993471672 -0.016350220953 -1408.13784699701 -0.067912280294 -1408.14083578230 -0.002988785289 -1408.14120936779 -0.000373585484 -1408.14128404345 -0.000074675662 -1408.14131373488 -0.000029691429 -1408.14131629379 -0.000002558910 -1408.14150525628 -0.000188962491 -1408.14150515154 0.000000104739 -1408.14150508235 0.000000069191 -1408.14150580082 -0.000000718469 -1408.14150582067 -0.000000019852 -1408.14150582221 -0.000000001537 -1408.14150582257 -0.000000000364 -1408.14150582257 -0.000000000002 -1408.14150582253 0.000000000045 -1408.14150582 19 1.404076556723e+03 -6.843631627064e+03 2.264553661451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90511221e-01 -1.64362632e-01 7.19490206e-02 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030857455 0.017157539 0.000092193 -0.014566669 -0.106269523 0.000014794 0.014052315 0.105729188 0.002245873 0.043836182 -0.003658461 -0.000689765 -0.038168039 -0.000978654 0.000001003 0.006778837 0.021249890 0.000009046 -0.005551341 -0.020698575 0.000066640 -0.030275296 -0.017111763 0.000244713 0.028374221 0.017402629 -0.000513145 -0.013706977 0.007916634 0.000028648 0.017646536 -0.015307175 -0.000105388 0.013453231 0.096587286 0.000082786 -0.015655247 -0.094943222 -0.000219443 0.001900648 -0.056520629 -0.000141512 -0.000165914 0.059992247 -0.000034511 -0.006848190 0.026482245 0.000992562 0.000942740 -0.013879415 0.000161612 0.016358732 0.012621469 -0.000083573 -0.006570383 -0.028687929 -0.001059313 -0.020535947 -0.020164256 0.000041370 -0.018076984 0.015798373 -0.000042899 0.003610122 -0.001364171 0.000040180 -0.003188394 0.004428451 -0.000008523 -0.002294643 -0.005321120 0.000000086 0.006114230 0.000149991 -0.000003586 -0.011852855 0.001288464 0.000002118 0.011599266 -0.000886612 -0.000141270 -0.006278953 -0.000247064 0.000009549 -0.035181076 0.013441796 -0.000913639 0.033392391 -0.014207633 -0.000076604 0.106269523 0.026661307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.18431810408 -1408.18432778652 -0.000009682437 -1408.18432287799 0.000004908533 -1408.18432814701 -0.000005269025 -1408.18432835825 -0.000000211242 -1408.18432837066 -0.000000012406 -1408.18432837710 -0.000000006438 -1408.18432837843 -0.000000001337 -1408.18432837842 0.000000000010 -1408.18432837842 0.000000000004 -1408.18432838 10 1.402568420617e+03 -6.800253500103e+03 2.243724708805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714158 -18.783100 -18.780792 -18.773961 -18.771329 -14.028249 -14.026796 -10.000230 -9.998156 -9.993740 -9.986131 -9.985944 -9.985764 -9.983662 -9.941606 -9.940020 -9.938344 -9.937932 -9.937034 -9.936400 -9.932885 -9.192987 -7.019094 -7.005199 -7.004097 -0.985257 -0.980033 -0.945177 -0.941877 -0.868628 -0.867940 -0.816764 -0.797960 -0.773496 -0.735228 -0.702019 -0.696458 -0.677868 -0.632969 -0.616262 -0.601551 -0.569349 -0.548901 -0.535819 -0.507724 -0.504628 -0.495397 -0.483958 -0.473974 -0.462535 -0.439111 -0.436486 -0.426284 -0.415894 -0.413207 -0.397470 -0.390498 -0.387539 -0.385270 -0.383329 -0.371063 -0.368391 -0.350432 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210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71416 -18.78310 -18.78079 -18.77396 -18.77133 -14.02825 -14.02680 -10.00023 -9.99816 -9.99374 -9.98613 -9.98594 -9.98576 -9.98366 -9.94161 -9.94002 -9.93834 -9.93793 -9.93703 -9.93640 -9.93288 -9.19299 -7.01909 -7.00520 -7.00410 -0.98526 -0.98003 -0.94518 -0.94188 -0.86863 -0.86794 -0.81676 -0.79796 -0.77350 -0.73523 -0.70202 -0.69646 -0.67787 -0.63297 -0.61626 -0.60155 -0.56935 -0.54890 -0.53582 -0.50772 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0.02586 0.00658 0.00743 0.03709 -0.05631 0.00033 -0.04189 0.00096 0.04113 -0.03856 -0.00035 0.00451 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97487 1.00976 1.09467 0.91934 1.78480 1.80035 1.80210 0.22866 0.22713 0.22775 0.69570 0.89699 0.91084 0.60381 0.88197 0.96273 1.13242 0.85936 0.94681 0.92280 1.27560 1.02397 1.09648 0.49922 0.24754 0.45463 1.13242 0.85936 0.94632 0.92441 1.27475 1.02490 1.09833 0.49850 0.24682 0.45547 1.13232 0.85938 0.95080 0.89638 1.22056 1.00048 1.22751 0.36094 0.22471 0.48830 1.13231 0.85940 0.94895 0.89829 1.21649 1.00466 1.22907 0.37125 0.22966 0.49499 1.15909 0.83127 0.82032 0.77100 1.03016 0.95481 1.15662 0.26521 0.17034 0.51354 1.15909 0.83126 0.82109 0.77069 1.03027 0.95779 1.15209 0.25767 0.17078 0.51142 1.17419 0.81381 0.73823 0.48983 0.89915 0.90263 0.85085 -0.08874 -0.21084 0.24598 1.17420 0.81380 0.73849 0.48924 0.89726 0.90538 0.84809 -0.08949 -0.20057 0.24668 1.17421 0.81380 0.73881 0.49666 0.89826 0.91188 0.83510 -0.04908 -0.23700 0.26780 1.17421 0.81380 0.73876 0.49219 0.90438 0.90921 0.83508 -0.03734 -0.23147 0.26486 1.17449 0.81367 0.77421 0.36466 0.94725 0.82922 0.73352 0.14138 0.04305 0.18464 1.17449 0.81366 0.77428 0.37052 0.94732 0.82779 0.73369 0.14522 0.04349 0.18392 1.17440 0.81388 0.76511 0.35744 0.94129 0.85315 0.77014 -0.16778 -0.02286 0.17803 1.17440 0.81388 0.76568 0.36467 0.94587 0.85110 0.76468 -0.13698 -0.01915 0.17648 1.17438 0.81384 0.76773 0.31964 0.93722 0.80895 0.80125 -0.04561 0.04642 0.18111 1.17442 0.81385 0.77100 0.35032 0.95137 0.80267 0.78160 0.06151 0.04809 0.18817 1.17430 0.81404 0.74604 0.54270 0.92340 0.91255 0.80184 0.11322 0.19234 0.24099 1.17445 0.81387 0.74123 0.72601 0.78968 0.93101 0.82742 -0.03792 0.09092 0.25707 1.17435 0.81408 0.75014 0.54591 0.91207 0.93092 0.77918 0.08265 0.15438 0.25507 1.17438 0.81404 0.75569 0.55172 0.93892 0.92538 0.75193 0.15120 0.03594 0.23289 0.50964 0.23506 0.51336 0.25510 0.50985 0.22812 0.49454 0.19309 0.45894 0.13782 0.45961 0.13727 0.49470 0.19586 0.42900 0.16698 0.43100 0.16952 Mulliken charges: 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.010686 -0.458843 -0.461274 -0.361389 -0.385078 -0.672360 -0.662158 0.184914 0.176919 0.149547 0.136324 -0.006102 -0.014375 0.337209 0.299378 0.195059 0.057000 -0.461416 -0.313750 -0.398758 -0.332076 0.255303 0.231536 0.262029 0.312367 0.403237 0.403124 0.309439 0.404023 0.399487 0.00000 -8.27078144e-01 -1.72421561e-01 1.08421882e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1022 -0.4383 0.0028 2.1474 -116.1266 -118.5772 -131.1369 -33.3244 -0.0603 -0.0274 5.8203 3.3697 -9.1900 -33.3244 -0.0603 -0.0274 -180.5863 -20.1185 -1.5843 -31.6465 -6.6588 -0.5350 -30.3623 -6.3471 -0.3781 -0.1837 -5746.0721 -2252.0660 -134.1398 -541.4821 -4.4384 -463.2091 -2.8692 -3.6899 -3.1750 -1303.8071 -1095.8821 -473.0362 -1.1047 -1.9295 -8.9548 0 -1408.1843284 9.377E-9 5.228E-5 4.3272849,2.5052804,-6.8325654,-24.7758456,-0.0448057,-0.0203567 C01 [X(C14H9Cl1N2O4)] -0.8270781 -0.1724216 0.0010842 @ 0.000071072 0.000041871 0.000002672 0.000034732 0.000049353 0.000055383 0.000129843 -0.000015028 0.000007344 -0.000061421 0.000049952 -0.000020064 -0.000083354 0.000025999 -0.000060060 -0.000071565 0.000057104 0.000088618 0.000035652 -0.000067358 0.000011147 0.000030575 0.000011437 0.000028782 -0.000024768 -0.000036793 0.000034642 0.000123412 0.000042829 0.000044403 -0.000064830 -0.000022094 0.000012389 0.000059383 -0.000022016 -0.000103220 -0.000032166 0.000062723 -0.000090666 -0.000023600 -0.000018527 0.000025771 0.000025048 0.000036656 0.000009496 -0.000102766 -0.000050060 -0.000021218 0.000021295 0.000081335 -0.000017661 0.000046755 -0.000007433 -0.000011750 -0.000116836 -0.000068487 -0.000008370 -0.000028146 0.000007961 -0.000005895 -0.000000426 0.000010694 0.000005313 -0.000024148 -0.000014420 0.000000272 0.000021843 0.000021692 0.000001338 0.000017093 -0.000014233 0.000002468 -0.000004546 -0.000014727 0.000004676 0.000035728 0.000041665 -0.000150241 -0.000018462 -0.000046572 -0.000018679 0.000000915 0.000014925 -0.000000374 -0.000035115 -0.000013020 0.000056662 0.000038801 -0.000145427 0.000116823 295.6137999999998 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000025529 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6137999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000025529-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 000025529 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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 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| 0.000286 0.000092 0.008803 0.002082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.254090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.7760646818 236 552 236 78 78 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899105 0.000000 5.343754 5.561959 0.000000 2.995430 6.143996 2.464750 0.000000 8.954853 2.478564 6.139942 7.531941 0.000000 5.197236 2.610786 6.137768 5.623114 5.089102 0.000000 7.916039 6.137755 2.608643 5.073010 5.613091 7.617747 0.000000 4.647240 2.424493 3.724464 3.759008 4.309101 2.451401 5.223384 0.000000 6.583208 3.724031 2.422866 4.299778 3.754602 5.222794 2.452032 2.924567 0.000000 4.109961 3.717976 2.407283 2.449407 5.151319 3.752258 4.368009 1.440572 2.518994 0.000000 6.919619 2.403826 3.717058 5.145347 2.449126 4.364404 3.755125 2.516188 1.441929 2.877123 0.000000 6.096257 1.330125 4.232121 4.942545 2.860132 2.905254 4.978925 1.449248 2.527789 2.493173 1.460343 0.000000 5.264798 4.231947 1.330265 2.851782 4.940892 4.978285 2.905205 2.527761 1.448154 1.463936 2.491968 2.902356 0.000000 4.116101 2.892920 4.894160 4.249009 5.221744 1.374609 6.631100 1.439845 4.364215 2.486886 3.844397 2.518906 3.835752 0.000000 7.781831 4.893935 2.890055 5.208326 4.239409 6.630963 1.374330 4.364516 1.440134 3.847406 2.490130 3.836123 2.517811 5.804259 0.000000 2.786319 4.922624 2.780027 1.363740 6.560203 4.260178 5.229297 2.500364 3.808501 1.431556 4.308084 3.813110 2.481586 2.885767 4.999374 0.000000 8.327725 2.790495 4.909372 6.547578 1.370166 5.238095 4.244048 3.810382 2.488327 4.305931 1.429033 2.485763 3.802734 5.004553 2.869957 5.737063 0.000000 2.767759 4.325383 5.062671 3.699661 6.608206 2.433738 7.207568 2.475410 5.196457 2.839571 4.990729 3.815166 4.303118 1.435246 6.605988 2.469261 6.266912 0.000000 1.803431 5.126120 4.211370 2.418683 7.151792 3.705119 6.619278 2.843810 4.971501 2.452702 5.160517 4.292864 3.783838 2.457871 6.271183 1.432021 6.553359 1.390951 0.000000 9.049506 5.059866 4.326590 6.599108 3.681339 7.206798 2.438410 5.197187 2.477363 4.995388 2.842398 4.302283 3.816743 6.606372 1.439473 6.266263 2.450025 7.597749 7.448087 0.000000 9.284959 4.219512 5.137718 7.157402 2.404464 6.630820 3.714485 4.985691 2.858453 5.177797 2.469718 3.796054 4.306433 6.284806 2.469746 6.569047 1.429152 7.460446 7.568198 1.391608 0.000000 2.887166 4.999555 6.127882 4.570871 7.396487 2.673875 8.302186 3.468328 6.269304 3.934177 5.974000 4.705566 5.397576 2.193067 7.687180 3.454162 7.188174 1.094664 2.153227 8.644634 8.436925 0.000000 9.965241 6.129586 4.991141 7.377596 4.560156 8.303091 2.665941 6.268911 3.466230 5.974320 3.938695 5.398551 4.700803 7.686978 2.189034 7.180073 3.442934 8.642362 8.420204 1.096298 2.157427 9.700221 0.000000 10.333675 4.839565 6.215522 8.250239 2.604587 7.374654 4.608518 5.938718 3.951976 6.235692 3.447819 4.653404 5.399763 7.171137 3.468881 7.639241 2.169209 8.409781 8.596976 2.172804 1.093798 9.350211 2.506986 0.000000 5.255619 3.540327 6.979189 6.188240 6.001174 1.017443 8.587582 3.377871 6.215109 4.572477 5.381847 3.922594 5.881228 2.088135 7.632178 4.850670 6.231667 2.640649 4.024363 8.224240 7.633578 2.443791 9.320533 8.352760 0.000000 6.111374 1.778630 6.295377 6.172217 4.208836 1.034490 7.434490 2.596153 4.985842 4.026550 3.902539 2.484616 5.035864 2.054699 6.320621 4.820857 4.545872 3.349436 4.509710 6.704237 5.969871 3.699608 7.792970 6.618079 1.801386 0.000000 7.119760 6.300500 1.780786 4.195008 6.168397 7.439525 1.033975 4.991500 2.601305 3.910983 4.033187 5.041591 2.490019 6.325677 2.056840 4.539241 4.809481 6.710359 5.963980 3.355418 4.523199 7.795776 3.691901 5.491638 8.362569 7.397793 0.000000 8.878491 6.977378 3.539733 5.985928 6.173484 8.586836 1.017677 6.215227 3.377509 5.385680 4.574014 5.880535 3.922821 7.631992 2.086338 6.223229 4.831576 8.225234 7.623024 2.642213 4.027582 9.319857 2.431337 4.751460 9.566667 8.356408 1.800396 0.000000 4.051009 6.084934 1.483184 1.061070 7.139470 6.019320 4.065591 3.852977 3.630439 2.416911 4.695369 4.796034 2.228274 4.663587 4.340366 1.936040 6.030709 4.405293 3.268134 5.764975 6.463661 5.374356 6.468911 7.554960 6.709304 6.414684 3.153462 4.951287 0.000000 8.267694 1.506451 6.090800 7.153868 1.054579 4.091624 6.015454 3.650533 3.854791 4.711483 2.418719 2.245034 4.803597 4.365218 4.658832 6.057380 1.939739 5.785603 6.470734 4.389670 3.256580 6.499941 5.364052 3.621661 4.975558 3.176325 6.419035 6.700230 6.903442 0.000000 C14H9ClN2O4 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 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:20,21,18,19,15,14,17,9,8,11,10,16,12,13,1,7,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30ClO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s8;s9;s2s8s11;s3s9s10;s6s8;s7s9;s4s10;s5s11;s14;s1s16s18;s15;s17s20;s18;s20;s21;s6;s6;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4960701 0.2068114 0.1459606 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= 11026 NPrTT= 57083 LenC2= 9636 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1407.87504237593 -1407.84126910651 0.033773269418 -1407.45582198264 0.385447123871 -1407.90687467356 -0.451052690919 -1408.09601646404 -0.189141790484 -1408.11510910619 -0.019092642143 -1408.16680368438 -0.051694578197 -1408.18234422132 -0.015540536935 -1408.18362002136 -0.001275800046 -1408.18420616394 -0.000586142573 -1408.18434925302 -0.000143089084 -1408.18435833455 -0.000009081525 -1408.18436072214 -0.000002387593 -1408.18427464879 0.000086073354 -1408.18427443828 0.000000210502 -1408.18427491012 -0.000000471834 -1408.18427510579 -0.000000195671 -1408.18427515186 -0.000000046077 -1408.18427516302 -0.000000011154 -1408.18427516407 -0.000000001056 -1408.18427516431 -0.000000000235 -1408.18427516435 -0.000000000043 -1408.18427516436 -0.000000000010 -1408.18427516 23 1.402568581419e+03 -6.800253667419e+03 2.243724746154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727610. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 7.29D+03 8.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.13D+03 6.10D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 5.43D+00 3.81D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 8.54D-03 9.63D-03. 85 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 2.40D-06 1.47D-04. 25 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 3.36D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 4.04D-14 1.69D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.08D-09 XBig12= 1.82D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.634 -26.359 248.811 -0.015 0.003 71.650 1514.272 -117.846 663.453 -0.119 -0.007 108.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.100S 2017-04-29T09:41:38.000+02:00 -100.71414 -18.78310 -18.78079 -18.77396 -18.77133 -14.02825 -14.02680 -10.00023 -9.99816 -9.99374 -9.98613 -9.98595 -9.98576 -9.98367 -9.94161 -9.94002 -9.93835 -9.93794 -9.93704 -9.93640 -9.93289 -9.19297 -7.01908 -7.00519 -7.00408 -0.98526 -0.98003 -0.94518 -0.94188 -0.86863 -0.86794 -0.81676 -0.79795 -0.77349 -0.73522 -0.70202 -0.69646 -0.67787 -0.63297 -0.61626 -0.60155 -0.56935 -0.54890 -0.53582 -0.50773 -0.50463 -0.49539 -0.48396 -0.47397 -0.46253 -0.43911 -0.43649 -0.42629 -0.41590 -0.41321 -0.39747 -0.39050 -0.38754 -0.38527 -0.38333 -0.37106 -0.36839 -0.35043 -0.34745 -0.34142 -0.32200 -0.31741 -0.31449 -0.30477 -0.27466 -0.27025 -0.25836 -0.25212 -0.24011 -0.24005 -0.22802 -0.20181 -0.17950 -0.13845 -0.08310 -0.06640 -0.02790 -0.02340 -0.00034 0.01159 0.05231 0.05789 0.08448 0.08482 0.09173 0.10819 0.11284 0.12867 0.13998 0.14339 0.14731 0.15429 0.17134 0.17879 0.18790 0.19503 0.19673 0.20575 0.21167 0.22332 0.22607 0.23174 0.23598 0.25802 0.25805 0.26458 0.26807 0.28120 0.28498 0.28800 0.28896 0.29269 0.30805 0.32268 0.32760 0.33729 0.34203 0.34709 0.35019 0.35703 0.36070 0.36225 0.36883 0.37083 0.37137 0.37464 0.38687 0.39217 0.39927 0.40467 0.41123 0.42199 0.42540 0.42868 0.45040 0.45507 0.45550 0.48307 0.49328 0.49490 0.49878 0.51200 0.52228 0.52762 0.52899 0.53470 0.55064 0.57091 0.58167 0.59242 0.59779 0.62119 0.62611 0.64193 0.64853 0.66679 0.67944 0.68128 0.70000 0.72131 0.72453 0.74054 0.76200 0.77313 0.77422 0.80069 0.80211 0.81884 0.83496 0.84210 0.85714 0.88369 0.91450 0.91747 0.92878 0.95676 0.97193 0.99101 0.99440 1.00779 1.03561 1.04140 1.06274 1.08856 1.09221 1.10903 1.11736 1.13829 1.14770 1.16448 1.16742 1.19071 1.21580 1.22584 1.22832 1.25232 1.28254 1.32487 1.33857 1.39011 1.42989 1.44487 1.64021 1.72480 1.77951 1.79659 5.86799 5.90335 5.90897 8.83240 22.19794 22.42902 22.49896 22.54693 22.56281 22.58407 22.60376 22.62380 22.68667 22.69291 22.72510 22.72911 22.77551 22.79911 31.48448 31.48638 41.52578 41.54476 41.55275 41.56358 217.73843 1-A. Mulliken charges: 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.010739 -0.458824 -0.461253 -0.361366 -0.385059 -0.672333 -0.662125 0.184588 0.176540 0.150193 0.136955 -0.006120 -0.014419 0.337304 0.299421 0.194713 0.056767 -0.461394 -0.313868 -0.398776 -0.332140 0.255273 0.231511 0.262034 0.312364 0.403224 0.403110 0.309436 0.404019 0.399486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N N C C C C C C C C C C C C C C 0.010739 -0.458824 -0.461253 0.042654 0.014426 0.043255 0.050421 0.184588 0.176540 0.150193 0.136955 -0.006120 -0.014419 0.337304 0.299421 0.194713 0.056767 -0.206121 -0.313868 -0.167264 -0.070106 0.00000 8.36338150e-01 1.18699538e-01 2.35173299e-03 4.23634376e+02 -2.63593457e+01 2.48810578e+02 -1.53405172e-02 2.83718282e-03 7.16501040e+01 -8.1322 -0.0015 -0.0011 0.0014 5.2688 7.9697 48.6144 74.2670 111.0017 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 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|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 48.6135 74.2670 111.0011 151.9491 156.4576 162.2466 174.4582 221.3346 237.6377 269.1386 279.4619 307.2706 348.9642 352.9420 379.9026 397.6254 431.7178 432.9544 448.3339 452.1867 470.3531 479.7415 485.3841 488.4884 500.1216 504.6051 511.0970 559.9644 564.6583 633.9754 643.2874 675.2078 702.4321 733.1428 747.9529 753.2016 801.1930 821.9029 829.0270 830.5706 834.1568 860.6598 864.7407 954.8568 959.3734 977.0250 998.6962 1011.2935 1023.0830 1066.7902 1110.2637 1137.7259 1174.5828 1238.6715 1264.3752 1283.3332 1283.8973 1310.7393 1338.3397 1342.4233 1351.8767 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