Gaussian 09 GINC-KIMIK2068 CBGUSER 000265742 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 418.01679999999976 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25998.inp" -scrdir="/scratch/" chk=000265742.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000265742 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 11 12 17 18 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 19 18 20 21 22 23 29 24 30 25 31 26 32 25 33 26 34 35 36 1.7058 1.7058 1.7178 1.7178 1.212 1.212 1.3672 1.435 1.0373 1.3673 1.435 1.0373 1.3688 1.5494 1.3688 1.5494 1.4491 1.4491 1.4088 1.4065 1.4088 1.4065 1.3956 1.3956 1.3966 1.0917 1.3967 1.0917 1.3979 1.0913 1.3979 1.0913 1.3995 1.0909 1.3995 1.0909 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 17 8 8 18 3 3 15 4 4 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 29 29 24 30 30 25 31 31 26 32 32 25 33 33 26 34 34 23 35 35 24 36 36 126.329 117.3345 116.1689 126.3289 117.3329 116.1709 128.3255 112.278 119.393 128.3258 112.2777 119.3929 122.4269 113.738 123.785 122.4268 113.7381 123.7849 117.9809 125.6198 116.398 117.9812 125.6195 116.3981 119.4599 121.0564 119.3661 119.4604 121.0563 119.3657 119.6892 119.3891 120.9216 119.6892 119.3891 120.9216 119.534 120.0815 120.3845 119.5341 120.0817 120.3841 119.2685 120.0746 120.6561 119.2687 120.0749 120.6557 120.6264 119.4934 119.8801 120.6266 119.4931 119.8803 120.2784 119.7269 119.9947 120.2785 119.7266 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 15 15 27 27 9 9 27 27 16 16 28 28 10 10 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 3 3 15 15 4 4 16 16 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 34 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 14 11 14 17 19 17 19 12 13 12 13 18 20 18 20 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 3 21 3 21 23 29 23 29 4 22 4 22 24 30 24 30 25 31 25 31 26 32 26 32 25 33 25 33 26 34 26 34 23 35 23 35 24 36 24 36 21 35 21 35 22 36 22 36 7.5654 -173.1311 -167.5272 11.7763 -129.7016 54.2652 45.4411 -130.592 7.5759 -173.1239 -167.5226 11.7776 -129.713 54.2538 45.4355 -130.5977 7.8461 -174.8924 -171.4142 5.8473 -7.3331 172.2865 172.0398 -8.3406 7.8482 -174.8908 -171.4086 5.8525 -7.3312 172.2846 172.0387 -8.3455 -0.6325 179.7848 -178.1075 2.3099 -0.6339 179.7794 -178.1084 2.3048 3.105 -176.7667 179.2058 -0.6659 176.8402 -3.2027 0.8034 -179.2396 3.1059 -176.7679 179.2068 -0.667 176.841 -3.2003 0.8041 -179.2373 -179.7749 0.5233 0.0972 -179.6046 -179.776 0.5216 0.0981 -179.6042 -0.3863 179.5467 179.6568 -0.4102 -0.3864 179.5465 179.6551 -0.412 0.3314 -179.6649 -179.9686 0.0352 0.331 -179.6651 -179.9684 0.0355 -0.1871 179.8091 179.8801 -0.1236 -0.1872 179.8089 179.8801 -0.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 18528 NPrTT= 92378 LenC2= 14259 LenP2D= 42707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.00824 0.00887 0.01355 0.01486 0.01695 0.01707 0.01718 0.01781 0.01795 0.01850 0.02005 0.02007 0.02035 0.02056 0.02060 0.02071 0.02074 0.02100 0.02101 0.02105 0.02106 0.02109 0.02116 0.02118 0.02120 0.02120 0.02126 0.02133 0.02133 0.04079 0.04859 0.05143 0.14003 0.15875 0.15927 0.15995 0.15998 0.15999 0.16000 0.16000 0.16011 0.16017 0.18586 0.21389 0.21999 0.22013 0.22485 0.22725 0.22997 0.23061 0.24346 0.24462 0.24748 0.24801 0.24879 0.24908 0.24999 0.25000 0.25129 0.25336 0.25447 0.26703 0.27325 0.33831 0.33856 0.34548 0.34556 0.34608 0.34664 0.34708 0.34713 0.34786 0.34790 0.35182 0.35397 0.36637 0.38606 0.39740 0.39768 0.40963 0.41452 0.41534 0.41567 0.41692 0.41988 0.42592 0.44588 0.44801 0.45258 0.45619 0.45801 0.45943 0.46279 0.46768 0.47761 0.50439 0.50832 0.56570 0.66104 0.88436 0.99036 RFO step: Lambda=-8.84805039D-08. 1 2 0.00120931 0.00000063 0.00000022 0.00000004 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 R33 R34 R35 R36 R37 R38 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.42440 3.42440 3.44737 3.44737 2.41369 2.41369 2.59081 2.67311 1.96381 2.59081 2.67311 1.96381 2.62963 2.90787 2.62962 2.90787 2.73427 2.73426 2.68662 2.68681 2.68662 2.68681 2.65347 2.65347 2.66079 2.06530 2.66079 2.06530 2.67179 2.06652 2.67179 2.06652 2.67241 2.06824 2.67241 2.06824 2.06804 2.06804 2.28942 1.94057 2.04339 2.28940 1.94058 2.04341 2.26825 1.92257 2.08856 2.26823 1.92259 2.08855 2.14518 2.01375 2.12062 2.14517 2.01377 2.12062 2.04495 2.17681 2.06137 2.04495 2.17680 2.06137 2.08435 2.13748 2.05756 2.08436 2.13748 2.05756 2.07847 2.07513 2.12959 2.07846 2.07513 2.12959 2.10345 2.08110 2.09841 2.10345 2.08110 2.09841 2.08075 2.09011 2.11232 2.08075 2.09011 2.11232 2.10339 2.08267 2.09708 2.10339 2.08267 2.09708 2.09117 2.08766 2.10433 2.09117 2.08766 2.10433 0.44915 -2.78831 -2.85007 0.19566 -2.73205 0.50503 0.57467 -2.47143 0.44917 -2.78840 -2.85003 0.19559 -2.73211 0.50494 0.57460 -2.47154 0.16857 -3.06877 -2.86943 0.17642 -0.09042 3.06229 2.96664 -0.16384 0.16859 -3.06873 -2.86929 0.17658 -0.08984 3.06224 2.96712 -0.16399 -0.09569 3.03456 3.13485 -0.01809 -0.09514 3.03442 3.13538 -0.01824 0.06016 -3.07772 3.11062 -0.02726 3.07965 -0.03920 0.03215 -3.08671 0.06014 -3.07773 3.11062 -0.02724 3.07966 -0.03921 0.03214 -3.08673 -3.13380 0.01315 0.00409 -3.13215 -3.13379 0.01316 0.00408 -3.13216 -0.01443 3.13752 3.10420 -0.02704 -0.01443 3.13751 3.10421 -0.02703 0.01463 -3.13531 -3.13238 0.00086 0.01463 -3.13530 -3.13239 0.00086 -0.00953 3.14049 3.12162 -0.01155 -0.00953 3.14048 3.12163 -0.01154 -0.00003 -0.00003 0.00004 0.00004 0.00007 0.00007 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00002 0.00009 0.00002 0.00009 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00010 -0.00013 -0.00008 -0.00010 0.00004 0.00002 -0.00001 -0.00003 -0.00012 -0.00014 -0.00009 -0.00012 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 0.00009 -0.00010 0.00008 -0.00011 -0.00001 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0.00010 -0.00015 0.00004 0.00010 -0.00013 0.00004 0.00008 0.00002 -0.00008 0.00005 0.00004 -0.00009 -0.00007 -0.00003 0.00010 -0.00007 -0.00004 0.00011 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00014 0.00018 0.00006 0.00019 0.00002 0.00000 -0.00017 0.00011 0.00038 0.00016 0.00043 0.00041 0.00038 0.00038 0.00035 -0.00034 -0.00045 -0.00022 -0.00032 0.00196 0.00080 0.00184 0.00069 -0.00029 -0.00055 -0.00058 -0.00084 -0.00008 0.00096 0.00015 0.00118 0.00045 -0.00067 0.00055 -0.00057 -0.00155 -0.00029 -0.00132 -0.00006 -0.00012 -0.00007 0.00004 0.00010 0.00009 0.00003 -0.00008 -0.00014 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00009 0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00007 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00006 -0.00005 0.00016 0.00016 0.00011 0.00011 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00005 0.00003 -0.00011 0.00006 -0.00010 -0.00007 -0.00007 -0.00005 0.00006 -0.00005 0.00006 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00005 -0.00003 0.00005 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00013 -0.00012 0.00026 -0.00006 -0.00015 0.00020 -0.00012 0.00013 -0.00003 -0.00005 0.00007 0.00000 0.00000 -0.00007 0.00006 0.00004 -0.00011 0.00006 0.00007 -0.00013 0.00005 0.00008 -0.00011 0.00005 0.00011 0.00000 -0.00009 0.00008 0.00002 -0.00010 -0.00007 -0.00005 0.00011 -0.00007 -0.00005 0.00012 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00016 0.00008 -0.00007 0.00011 -0.00008 0.00004 -0.00015 0.00010 0.00035 0.00004 0.00029 0.00031 0.00026 0.00041 0.00035 -0.00034 -0.00042 -0.00019 -0.00027 0.00205 0.00071 0.00192 0.00057 -0.00030 -0.00053 -0.00057 -0.00080 -0.00001 0.00087 0.00020 0.00108 0.00035 -0.00060 0.00043 -0.00052 -0.00166 -0.00021 -0.00146 0.00000 -0.00014 -0.00008 0.00004 0.00011 0.00011 0.00004 -0.00009 -0.00016 -0.00007 -0.00003 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00009 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00005 -0.00004 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00008 0.00002 -0.00002 -0.00004 0.00003 0.00001 3.42434 3.42435 3.44753 3.44754 2.41380 2.41380 2.59078 2.67309 1.96387 2.59079 2.67309 1.96387 2.62966 2.90776 2.62969 2.90777 2.73420 2.73420 2.68657 2.68687 2.68657 2.68688 2.65345 2.65345 2.66079 2.06532 2.66079 2.06531 2.67184 2.06650 2.67184 2.06650 2.67238 2.06824 2.67238 2.06824 2.06805 2.06805 2.28929 1.94045 2.04365 2.28934 1.94043 2.04361 2.26813 1.92270 2.08853 2.26818 1.92266 2.08855 2.14518 2.01369 2.12069 2.14520 2.01365 2.12068 2.04503 2.17668 2.06142 2.04503 2.17669 2.06142 2.08446 2.13748 2.05747 2.08444 2.13750 2.05746 2.07840 2.07508 2.12970 2.07840 2.07507 2.12971 2.10348 2.08107 2.09841 2.10348 2.08108 2.09840 2.08068 2.09016 2.11233 2.08068 2.09016 2.11233 2.10339 2.08267 2.09708 2.10339 2.08267 2.09708 2.09118 2.08765 2.10432 2.09118 2.08765 2.10432 0.44913 -2.78847 -2.84999 0.19559 -2.73194 0.50495 0.57471 -2.47159 0.44927 -2.78805 -2.84999 0.19588 -2.73179 0.50520 0.57500 -2.47118 0.16823 -3.06919 -2.86962 0.17615 -0.08837 3.06299 2.96856 -0.16326 0.16829 -3.06926 -2.86986 0.17578 -0.08985 3.06310 2.96733 -0.16291 -0.09533 3.03396 3.13528 -0.01861 -0.09681 3.03421 3.13392 -0.01824 0.06002 -3.07779 3.11066 -0.02715 3.07975 -0.03916 0.03206 -3.08686 0.06007 -3.07776 3.11061 -0.02722 3.07970 -0.03918 0.03211 -3.08676 -3.13379 0.01319 0.00403 -3.13217 -3.13377 0.01320 0.00406 -3.13215 -0.01440 3.13749 3.10429 -0.02701 -0.01441 3.13749 3.10424 -0.02705 0.01463 -3.13525 -3.13243 0.00088 0.01465 -3.13526 -3.13240 0.00088 -0.00952 3.14045 3.12170 -0.01152 -0.00955 3.14045 3.12166 -0.01153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.005533 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620932e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 11 12 17 18 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 19 18 20 21 22 23 29 24 30 25 31 26 32 25 33 26 34 35 36 1.8121 1.8121 1.8243 1.8243 1.2773 1.2773 1.371 1.4146 1.0392 1.371 1.4146 1.0392 1.3915 1.5388 1.3915 1.5388 1.4469 1.4469 1.4217 1.4218 1.4217 1.4218 1.4042 1.4042 1.408 1.0929 1.408 1.0929 1.4138 1.0936 1.4138 1.0936 1.4142 1.0945 1.4142 1.0945 1.0944 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 17 8 8 18 3 3 15 4 4 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 29 29 24 30 30 25 31 31 26 32 32 25 33 33 26 34 34 23 35 35 24 36 36 131.1743 111.1865 117.0779 131.1732 111.187 117.0786 129.961 110.1554 119.6655 129.9599 110.1565 119.665 122.9096 115.3796 121.5027 122.909 115.3803 121.5027 117.1672 124.7219 118.1079 117.1671 124.7217 118.1079 119.4247 122.4688 117.8894 119.425 122.4686 117.8893 119.0873 118.8959 122.0165 119.0873 118.8959 122.0165 120.5185 119.2384 120.2302 120.5185 119.2385 120.2301 119.218 119.7543 121.0269 119.218 119.7543 121.0269 120.5154 119.328 120.154 120.5154 119.3279 120.154 119.8153 119.6138 120.5691 119.8153 119.6139 120.5691 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 15 15 27 27 9 9 27 27 16 16 28 28 10 10 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 3 3 15 15 4 4 16 16 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 14 11 14 17 19 17 19 12 13 12 13 18 20 18 20 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 3 21 3 21 23 29 23 29 4 22 4 22 24 30 24 30 25 31 25 31 26 32 26 32 25 33 25 33 26 34 26 34 23 35 23 35 24 36 24 36 21 35 21 35 22 36 22 25.7341 -159.7584 -163.2971 11.2104 -156.5349 28.936 32.9264 -141.6028 25.7353 -159.7636 -163.2948 11.2063 -156.5382 28.9312 32.9219 -141.6087 9.6583 -175.8274 -164.4063 10.1081 -5.1808 175.4562 169.976 -9.3871 9.6595 -175.8253 -164.3982 10.117 -5.1473 175.4532 170.0037 -9.3957 -5.4826 173.8673 179.6137 -1.0364 -5.4513 173.8593 179.6442 -1.0452 3.4469 -176.3402 178.2254 -1.5617 176.4509 -2.2462 1.8419 -176.8552 3.4456 -176.3408 178.2255 -1.5609 176.4517 -2.2463 1.8413 -176.8567 -179.5533 0.7536 0.2341 -179.459 -179.5531 0.7539 0.2337 -179.4593 -0.8268 179.7665 177.8574 -1.5493 -0.8267 179.7662 177.8583 -1.5488 0.8385 -179.6397 -179.4724 0.0493 0.8383 -179.6395 -179.4726 0.0495 -0.5463 179.9366 178.8555 -0.6616 -0.5459 179.9365 178.8563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 418.01679999999976 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271269 0.000000 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1.30490 0.99140 1.11033 0.39961 0.35003 0.20327 1.13244 0.85920 0.97345 0.84820 1.30491 0.99142 1.11031 0.39962 0.35002 0.20328 1.15907 0.83116 0.81574 0.76613 0.96047 1.15712 1.01031 0.10383 0.45087 0.22200 1.15907 0.83116 0.81574 0.76613 0.96047 1.15713 1.01029 0.10384 0.45092 0.22194 1.17438 0.81386 0.76457 0.30731 0.84839 0.78587 0.93788 -0.07131 0.17009 -0.30947 1.17438 0.81386 0.76456 0.30731 0.84839 0.78587 0.93788 -0.07130 0.17008 -0.30940 1.17417 0.81390 0.72797 0.69855 0.86152 0.93249 0.87040 0.23859 0.30942 0.03860 1.17417 0.81390 0.72797 0.69854 0.86152 0.93247 0.87042 0.23858 0.30942 0.03859 1.17445 0.81371 0.78590 0.27715 0.92636 0.73717 0.87093 0.04005 0.16026 0.10410 1.17445 0.81371 0.78590 0.27715 0.92636 0.73718 0.87092 0.04001 0.16025 0.10412 1.17432 0.81402 0.75887 0.28649 0.82737 0.89906 0.86474 -0.11738 -0.11850 0.06219 1.17432 0.81402 0.75888 0.28649 0.82738 0.89900 0.86479 -0.11744 -0.11823 0.06198 1.17433 0.81385 0.74456 0.69512 0.95909 0.81427 0.83865 0.15129 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3.011617 4.432041 7.649897 5.462680 0.000000 3.297325 5.139685 3.026414 8.430703 4.905374 2.601033 0.000000 5.139691 3.297283 8.430665 3.026419 2.601030 4.905366 5.611219 0.000000 2.821388 4.199505 4.283200 7.066183 3.663326 2.407081 1.370996 4.254054 0.000000 4.199504 2.821377 7.066149 4.283231 2.407081 3.663321 4.254048 1.370996 2.904137 0.000000 1.812115 4.711019 5.281622 6.320009 2.414599 3.655055 2.503328 3.716424 1.391542 2.561118 0.000000 4.711028 1.812115 6.319980 5.281651 3.655079 2.414596 3.716414 2.503311 2.561118 1.391538 2.917058 0.000000 2.761328 4.226772 6.618267 4.905278 1.277268 4.191397 3.792333 2.387757 2.476719 1.538778 1.446911 2.534515 0.000000 4.226804 2.761338 4.905274 6.618316 4.191430 1.277268 2.387742 3.792322 1.538780 2.476715 2.534526 1.446910 2.919826 0.000000 3.320053 6.514005 2.805504 9.482864 5.571897 3.941779 1.414551 6.685221 2.536557 5.378129 3.231060 5.022966 4.640806 3.758927 0.000000 6.514008 3.319982 9.482807 2.805504 3.941743 5.571902 6.685200 1.414550 5.378121 2.536546 5.022970 3.231019 3.758949 4.640760 7.809450 0.000000 4.388769 7.504177 1.824270 10.736329 6.863872 4.688103 2.449114 7.982543 3.746542 6.647010 4.512482 6.161981 5.943037 4.797615 1.421697 9.102504 0.000000 7.504195 4.388709 10.736284 1.824271 4.688125 6.863853 7.982537 2.449117 6.647014 3.746546 6.161995 4.512463 4.797635 5.943018 9.102520 1.421697 10.389888 0.000000 3.130429 7.153019 4.119206 9.553921 5.404164 4.901273 2.486334 6.782209 3.134675 5.602453 3.379795 5.526717 4.677618 4.479641 1.421799 7.907432 2.435936 9.182933 0.000000 7.153010 3.130298 9.553824 4.119206 4.901170 5.404197 6.782145 2.486332 5.602414 3.134636 5.526708 3.379698 4.479674 4.677497 7.907393 1.421800 9.182877 2.435937 8.002956 0.000000 5.111250 8.848378 2.788407 11.878951 7.808215 6.045007 3.748198 9.139012 4.980030 7.839052 5.569884 7.453740 7.006665 6.122456 2.471759 10.279745 1.404158 11.566261 2.832165 10.351288 0.000000 8.848393 5.111170 11.878887 2.788409 6.045004 7.808201 9.138988 3.748201 7.839044 4.980026 7.453750 5.569847 6.122480 7.006619 10.279744 2.471760 11.566242 1.404158 10.351327 2.832165 12.750317 0.000000 4.064894 8.550701 4.626620 10.815053 6.550095 6.210310 3.764737 8.104285 4.529195 6.968105 4.687532 6.933094 5.960572 5.872276 2.457091 9.232132 2.802462 10.489388 1.408030 9.315418 2.446862 11.654140 0.000000 8.550694 4.064754 10.814941 4.626621 6.210209 6.550124 8.104210 3.764736 6.968061 4.529159 6.933085 4.687435 5.872310 5.960441 9.232080 2.457091 10.489317 2.802462 9.315405 1.408030 11.654087 2.446862 10.605604 0.000000 4.967612 9.315194 4.107386 11.912489 7.667104 6.701759 4.260620 9.191254 5.295520 7.976772 5.638522 7.787146 7.010970 6.577105 2.848184 10.337179 2.430798 11.610401 2.450429 10.411383 1.413849 12.790222 1.414180 11.708155 0.000000 9.315198 4.967500 11.912395 4.107387 6.701702 7.667111 9.191200 4.260622 7.976743 5.295499 7.787146 5.638454 6.577136 7.010877 10.337148 2.848184 11.610350 2.430799 10.411391 2.450430 12.790189 1.413848 11.708176 1.414180 12.835685 0.000000 4.276826 4.898735 2.664170 8.805059 5.652267 2.014859 1.039204 5.985412 1.997348 4.618465 3.320770 3.781831 4.458100 2.337378 2.102189 6.934837 2.674642 8.246586 3.325959 6.912125 4.043849 9.331210 4.497654 8.166931 4.789448 9.293328 0.000000 4.898758 4.276776 8.805034 2.664138 2.014896 5.652244 5.985434 1.039205 4.618485 1.997353 3.781857 3.320761 2.337403 4.458106 6.934890 2.102197 8.246620 2.674641 6.912236 3.325986 9.331269 4.043857 8.167060 4.497682 9.293429 4.789468 6.492317 0.000000 2.827261 6.701907 4.979766 8.749794 4.630081 4.836241 2.725899 5.990780 2.892401 4.912611 2.873702 5.017103 3.974493 4.195929 2.175763 7.084465 3.427727 8.343207 1.092908 7.184230 3.924549 9.490777 2.174060 8.484993 3.440651 9.554980 3.641332 6.087365 0.000000 6.701891 2.827096 8.749675 4.979768 4.836102 4.630135 5.990691 2.725897 4.912553 2.892345 5.017085 2.873562 4.195967 3.974318 7.084405 2.175765 8.343129 3.427729 7.184212 1.092908 9.490718 3.924550 8.484988 2.174060 9.554954 3.440652 6.087219 3.641369 6.397357 0.000000 6.058294 9.634806 2.901667 12.824577 8.801140 6.744695 4.614093 10.107313 5.897079 8.787153 6.543080 8.327136 7.987806 6.953447 3.454918 11.244994 2.166018 12.528958 3.925612 11.309122 1.093557 13.712900 3.445150 12.602771 2.188311 13.746288 4.750522 10.315875 5.017908 10.442310 0.000000 9.634829 6.058226 12.824523 2.901669 6.744721 8.801114 10.107300 4.614096 8.787153 5.897082 8.327151 6.543056 6.953469 7.987778 11.245003 3.454918 12.528950 2.166019 11.309172 3.925612 13.712912 1.093557 12.602836 3.445149 13.746334 2.188311 10.315830 4.750524 10.442379 5.017909 14.674140 0.000000 4.443429 9.156054 5.720968 11.037923 6.746317 7.016683 4.647640 8.404748 5.222315 7.380082 5.181709 7.496672 6.312441 6.569745 3.443301 9.503889 3.896871 10.723957 2.165650 9.584572 3.440098 11.863799 1.094468 10.841360 2.180078 11.919412 5.436593 8.390875 2.494512 8.778110 4.354514 12.794233 0.000000 9.156040 4.443267 11.037785 5.720969 7.016555 6.746360 8.404648 4.647638 7.380022 5.222270 7.496655 5.181591 6.569783 6.312272 9.503813 3.443301 10.723860 3.896872 9.584535 2.165650 11.863719 3.440098 10.841335 1.094468 11.919365 2.180078 8.390711 5.436626 8.778089 2.494511 12.794140 4.354514 11.072321 0.000000 5.849094 10.399337 4.962284 12.891365 8.587436 7.780126 5.354830 10.202517 6.376540 9.015854 6.656104 8.864125 8.004626 7.666506 3.942521 11.349989 3.421807 12.613290 3.443572 11.418590 2.173881 13.791048 2.184423 12.703586 1.094361 13.833755 5.862880 10.265925 4.347186 10.557463 2.518334 14.741957 2.520554 12.897665 0.000000 10.399341 5.848978 12.891260 4.962286 7.780065 8.587443 10.202455 5.354831 9.015821 6.376518 8.864123 6.656031 7.666539 8.004524 11.349949 3.942522 12.613230 3.421808 11.418589 3.443573 13.791005 2.173881 12.703598 2.184423 13.833746 1.094361 10.265812 5.862902 10.557480 4.347186 14.741901 2.518334 12.897704 2.520554 14.825325 0.000000 0.3417998 0.0709769 0.0643253 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= 280 280 280 280 280 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 18528 NPrTT= 92378 LenC2= 14119 LenP2D= 42073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.77D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 279 279 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2790.03820479691 -2789.88825773164 0.149947065274 -2790.30856126624 -0.420303534602 -2790.30755995089 0.001001315349 -2790.47301776074 -0.165457809850 -2790.48410484025 -0.011087079510 -2790.48660007638 -0.002495236135 -2790.48724760966 -0.000647533279 -2790.48726973446 -0.000022124795 -2790.48728209893 -0.000012364472 -2790.48728872158 -0.000006622652 -2790.48728564348 0.000003078102 -2790.48728969288 -0.000004049400 -2790.48729006289 -0.000000370012 -2790.48729007790 -0.000000015011 -2790.48729007881 -0.000000000905 -2790.48729007920 -0.000000000388 -2790.48729007925 -0.000000000055 -2790.48729008 18 2.782429914908e+03 -1.224454513126e+04 3.843229773507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 402653184 MDV= 402453083 LenX= 402453083 LenY= 402355298 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54007084e-04 1.25551057e+00 -4.46848009e-04 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031445623 -0.010385331 0.048209286 0.031447991 -0.010419906 -0.048198911 0.003012161 -0.037835492 -0.030542823 -0.003006592 -0.037812466 0.030568920 0.024485563 -0.005710618 0.081950880 -0.024485987 -0.005764838 -0.081948111 -0.012175750 -0.003151682 0.002543840 0.012170665 -0.003153816 -0.002538857 0.009277814 0.004502795 -0.021389642 -0.009275035 0.004511667 0.021392897 0.024117820 0.001171082 -0.012839417 -0.024120679 0.001185302 0.012833044 -0.006509184 0.007638221 -0.086578415 0.006512598 0.007689378 0.086573733 0.008673531 0.001786149 -0.011528809 -0.008667687 0.001792496 0.011525278 -0.001343573 0.026788892 0.017840317 0.001334365 0.026778181 -0.017863079 0.001788513 0.006211352 -0.001784747 -0.001787474 0.006207851 0.001781623 -0.008120903 -0.003509580 0.000281902 0.008119187 -0.003504853 -0.000278575 0.001014608 0.010008464 0.007208758 -0.001018656 0.010002733 -0.007215196 -0.009359229 0.001785929 0.005311079 0.009359118 0.001780462 -0.005310571 0.008530083 -0.000986669 0.005221733 -0.008526645 -0.000988253 -0.005224762 0.000633018 0.000834406 -0.001926910 -0.000633936 0.000834648 0.001925415 -0.001086060 -0.001578889 -0.000641636 0.001086072 -0.001578875 0.000643100 0.000001872 0.002078436 0.001550893 -0.000001911 0.002076936 -0.001551602 -0.002864436 0.000357928 0.001191807 0.002864384 0.000357959 -0.001192441 0.086578415 0.021075759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2790.53314011273 -2790.53322235574 -0.000082243011 -2790.53321876840 0.000003587340 -2790.53322273447 -0.000003966064 -2790.53322314558 -0.000000411109 -2790.53322325388 -0.000000108300 -2790.53322326841 -0.000000014536 -2790.53322326911 -0.000000000694 -2790.53322326929 -0.000000000188 -2790.53322326941 -0.000000000116 -2790.53322327 10 2.780779009983e+03 -1.209233188486e+04 3.767814926178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 402653184 MDV= 402453083 LenX= 402453083 LenY= 402355298 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724672 -100.724669 -100.718714 -100.718713 -18.779948 -18.779947 -14.075358 -14.075352 -10.020102 -10.020079 -10.004973 -10.004944 -9.989153 -9.989151 -9.988094 -9.988091 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74385 1.22399 0.97512 1.00936 1.09560 0.91987 1.79612 1.80148 1.78941 0.22753 0.22769 0.22830 0.84240 0.90391 0.75432 0.79124 0.94161 0.68999 0.74385 1.22399 0.97512 1.00936 1.09560 0.91987 1.79612 1.80147 1.78941 0.22753 0.22769 0.22830 0.84239 0.90386 0.75438 0.79122 0.94152 0.69010 0.74384 1.22401 0.97486 1.00987 1.09064 0.93042 1.80319 1.79259 1.79153 0.22711 0.22831 0.22832 0.93052 0.79173 0.77892 0.95605 0.77553 0.75565 0.74384 1.22401 0.97486 1.00987 1.09064 0.93042 1.80319 1.79260 1.79151 0.22711 0.22831 0.22832 0.93051 0.79192 0.77874 0.95605 0.77582 0.75536 1.13256 0.85912 0.97670 0.87960 1.27321 0.99843 1.08627 0.40082 0.36862 0.24419 1.13256 0.85912 0.97670 0.87961 1.27321 0.99845 1.08626 0.40083 0.36860 0.24421 1.15908 0.83112 0.82047 0.75875 0.96806 1.12315 1.03714 0.09485 0.42206 0.24220 1.15908 0.83112 0.82048 0.75875 0.96807 1.12317 1.03711 0.09486 0.42212 0.24211 1.17438 0.81392 0.76370 0.33794 0.84555 0.79053 0.92908 -0.04608 0.18004 -0.28257 1.17438 0.81392 0.76370 0.33794 0.84555 0.79054 0.92908 -0.04606 0.18000 -0.28242 1.17432 0.81395 0.72243 0.73957 0.85246 0.90761 0.82704 0.21013 0.28854 0.00562 1.17432 0.81395 0.72243 0.73955 0.85246 0.90758 0.82708 0.21009 0.28850 0.00567 1.17451 0.81378 0.78290 0.32835 0.91604 0.73286 0.85515 -0.00140 0.18129 0.09563 1.17451 0.81378 0.78290 0.32836 0.91604 0.73287 0.85514 -0.00153 0.18129 0.09564 1.17434 0.81408 0.76326 0.28607 0.83889 0.86737 0.87928 -0.18452 -0.00770 0.00736 1.17434 0.81408 0.76326 0.28606 0.83890 0.86731 0.87933 -0.18455 -0.00741 0.00709 1.17445 0.81387 0.73968 0.74197 0.94874 0.79693 0.79814 0.11288 0.11968 0.11880 1.17445 0.81387 0.73968 0.74198 0.94873 0.79701 0.79806 0.11287 0.11989 0.11859 1.17438 0.81406 0.75732 0.52104 0.95347 0.82612 0.83548 0.15648 0.13732 0.14428 1.17438 0.81406 0.75732 0.52104 0.95347 0.82603 0.83557 0.15649 0.13745 0.14414 1.17438 0.81409 0.75544 0.51846 0.92783 0.84255 0.84615 0.09280 0.12383 0.11235 1.17438 0.81409 0.75544 0.51846 0.92783 0.84244 0.84626 0.09281 0.12397 0.11219 1.17440 0.81415 0.75630 0.52744 0.90621 0.85157 0.85091 -0.04230 0.19037 0.19397 1.17440 0.81415 0.75630 0.52744 0.90621 0.85144 0.85105 -0.04230 0.19044 0.19391 1.17441 0.81417 0.75664 0.53291 0.93811 0.83057 0.83473 0.09324 0.13208 0.12541 1.17441 0.81417 0.75664 0.53291 0.93810 0.83046 0.83483 0.09322 0.13225 0.12526 0.46633 0.16812 0.46633 0.16812 0.51327 0.20698 0.51327 0.20697 0.51058 0.22980 0.51058 0.22980 0.51419 0.24634 0.51419 0.24634 0.51395 0.24522 0.51395 0.24522 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 31 32 33 34 35 36 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038234 0.038236 -0.033080 -0.033084 -0.219524 -0.219529 -0.456883 -0.456870 0.493496 0.493358 -0.541659 -0.541610 0.120887 0.120994 0.561574 0.561585 -0.365142 -0.365142 -0.319954 -0.319949 -0.207872 -0.207873 -0.223039 -0.223048 -0.232263 -0.232263 0.365547 0.365551 0.279747 0.279753 0.259613 0.259613 0.239471 0.239472 0.240827 0.240827 0.00000 2.84652511e-05 1.64532893e+00 -6.17793808e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 4.1820 -0.0016 4.1820 -132.1708 -173.1837 -192.9642 -0.0037 -13.2550 -0.0085 33.9355 -7.0774 -26.8580 -0.0037 -13.2550 -0.0085 -0.0292 22.1111 -0.1395 -0.0290 98.2193 -0.0586 0.0126 28.4160 -0.0217 -40.1071 -14222.3265 -1104.3443 -2813.7184 -0.3262 -375.2509 -0.3913 -0.2173 38.9934 -0.3615 -3006.8092 -3277.4071 -578.9831 -0.0917 -66.3112 -0.0670 0 -2790.5332233 9.015E-9 2.838E-5 25.230178,-5.2619104,-19.9682676,-0.002745,-9.8547527,-0.0062974 C01 [X(C18H10Cl4N2O2)] 0.0000285 1.6453289 -0.0006178 @ 0.000013403 0.000012549 -0.000028687 -0.000015503 0.000010613 0.000026471 0.000000854 -0.000023455 -0.000029363 -0.000000826 -0.000023732 0.000029497 0.000008801 -0.000002031 0.000071745 -0.000010104 0.000033345 -0.000075543 -0.000024737 -0.000002717 0.000015557 0.000023512 -0.000006842 -0.000015544 -0.000001142 0.000029582 -0.000052400 0.000004248 0.000005660 0.000056363 -0.000009541 -0.000011293 0.000043560 0.000006501 0.000012926 -0.000052635 -0.000011611 0.000019988 -0.000095978 0.000015573 -0.000066697 0.000104168 0.000017491 -0.000031396 -0.000035097 -0.000019662 -0.000031353 0.000036427 0.000011729 0.000052669 0.000064453 -0.000011443 0.000053301 -0.000063994 -0.000018870 0.000008237 0.000014087 0.000019511 0.000009809 -0.000013998 -0.000016929 -0.000031963 -0.000039506 0.000016715 -0.000032605 0.000039848 -0.000009577 -0.000000597 -0.000005500 0.000009453 -0.000000008 0.000006051 0.000017435 0.000019474 0.000015059 -0.000017636 0.000019270 -0.000015320 0.000024620 -0.000018091 -0.000015224 -0.000023400 -0.000013552 0.000014066 0.000007755 -0.000001153 0.000003063 -0.000006575 -0.000000045 -0.000001921 0.000005708 0.000003966 0.000000333 -0.000005733 0.000003943 -0.000000297 -0.000001928 0.000000094 -0.000001263 0.000001913 0.000000145 0.000001411 -0.000002351 0.000000961 -0.000001875 0.000002348 0.000001001 0.000001990 418.01679999999976 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000265742 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H10Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.01679999999976 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5986.inp" -scrdir="/scratch/" chk=000265742-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265742 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000103 0.000029 0.006008 0.002188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952973e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.2047174028 312 712 312 108 108 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 36 36 36 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 0 0 0 0 0 0 418.01679999999976 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.487207 0.000000 5.446277 7.341997 0.000000 7.342031 5.446267 11.087091 0.000000 3.011635 5.194712 7.649940 4.432168 0.000000 5.194679 3.011617 4.432041 7.649898 5.462680 0.000000 3.297325 5.139684 3.026414 8.430703 4.905374 2.601034 0.000000 5.139691 3.297283 8.430665 3.026419 2.601029 4.905366 5.611219 0.000000 2.821389 4.199505 4.283200 7.066184 3.663326 2.407081 1.370996 4.254054 0.000000 4.199504 2.821377 7.066150 4.283231 2.407081 3.663321 4.254048 1.370995 2.904137 0.000000 1.812115 4.711019 5.281622 6.320010 2.414600 3.655055 2.503327 3.716423 1.391542 2.561118 0.000000 4.711028 1.812115 6.319981 5.281651 3.655079 2.414596 3.716414 2.503311 2.561119 1.391537 2.917058 0.000000 2.761328 4.226772 6.618267 4.905279 1.277268 4.191397 3.792333 2.387757 2.476720 1.538778 1.446911 2.534514 0.000000 4.226804 2.761338 4.905274 6.618317 4.191430 1.277268 2.387742 3.792322 1.538779 2.476716 2.534525 1.446911 2.919826 0.000000 3.320053 6.514005 2.805504 9.482864 5.571897 3.941780 1.414551 6.685221 2.536557 5.378130 3.231059 5.022966 4.640806 3.758926 0.000000 6.514008 3.319983 9.482807 2.805505 3.941743 5.571902 6.685200 1.414551 5.378121 2.536546 5.022970 3.231019 3.758948 4.640760 7.809450 0.000000 4.388769 7.504177 1.824270 10.736330 6.863872 4.688104 2.449115 7.982543 3.746542 6.647011 4.512482 6.161981 5.943038 4.797615 1.421697 9.102504 0.000000 7.504194 4.388709 10.736283 1.824271 4.688125 6.863852 7.982536 2.449117 6.647013 3.746545 6.161995 4.512462 4.797634 5.943018 9.102519 1.421696 10.389888 0.000000 3.130430 7.153019 4.119205 9.553922 5.404164 4.901273 2.486334 6.782210 3.134675 5.602453 3.379795 5.526717 4.677619 4.479641 1.421799 7.907433 2.435937 9.182933 0.000000 7.153011 3.130298 9.553824 4.119207 4.901170 5.404197 6.782145 2.486333 5.602414 3.134636 5.526708 3.379698 4.479674 4.677497 7.907393 1.421800 9.182877 2.435936 8.002957 0.000000 5.111251 8.848378 2.788407 11.878952 7.808216 6.045007 3.748199 9.139013 4.980031 7.839053 5.569884 7.453741 7.006666 6.122456 2.471760 10.279746 1.404158 11.566261 2.832166 10.351288 0.000000 8.848393 5.111170 11.878887 2.788409 6.045003 7.808201 9.138988 3.748201 7.839044 4.980026 7.453750 5.569846 6.122480 7.006619 10.279743 2.471760 11.566242 1.404158 10.351327 2.832165 12.750318 0.000000 4.064894 8.550701 4.626620 10.815054 6.550095 6.210310 3.764737 8.104285 4.529195 6.968106 4.687533 6.933095 5.960573 5.872276 2.457091 9.232132 2.802462 10.489388 1.408030 9.315418 2.446863 11.654140 0.000000 8.550693 4.064754 10.814940 4.626622 6.210209 6.550124 8.104209 3.764736 6.968061 4.529159 6.933085 4.687435 5.872310 5.960441 9.232080 2.457091 10.489317 2.802462 9.315405 1.408030 11.654087 2.446862 10.605604 0.000000 4.967612 9.315194 4.107385 11.912489 7.667104 6.701759 4.260620 9.191254 5.295519 7.976772 5.638522 7.787146 7.010969 6.577104 2.848183 10.337179 2.430798 11.610400 2.450429 10.411383 1.413849 12.790221 1.414180 11.708154 0.000000 9.315198 4.967499 11.912394 4.107387 6.701701 7.667111 9.191199 4.260622 7.976743 5.295499 7.787145 5.638453 6.577135 7.010877 10.337147 2.848184 11.610350 2.430798 10.411391 2.450429 12.790189 1.413848 11.708175 1.414180 12.835684 0.000000 4.276826 4.898734 2.664171 8.805059 5.652267 2.014859 1.039205 5.985412 1.997348 4.618465 3.320770 3.781831 4.458100 2.337377 2.102189 6.934837 2.674643 8.246585 3.325959 6.912124 4.043850 9.331209 4.497655 8.166931 4.789448 9.293327 0.000000 4.898758 4.276776 8.805034 2.664139 2.014896 5.652244 5.985434 1.039205 4.618485 1.997353 3.781857 3.320760 2.337402 4.458106 6.934889 2.102197 8.246620 2.674641 6.912236 3.325986 9.331270 4.043857 8.167060 4.497682 9.293429 4.789468 6.492317 0.000000 2.827261 6.701907 4.979766 8.749794 4.630081 4.836242 2.725899 5.990780 2.892401 4.912612 2.873702 5.017103 3.974493 4.195929 2.175763 7.084465 3.427727 8.343207 1.092908 7.184230 3.924550 9.490777 2.174060 8.484993 3.440651 9.554980 3.641332 6.087365 0.000000 6.701890 2.827096 8.749674 4.979769 4.836101 4.630134 5.990690 2.725898 4.912553 2.892344 5.017085 2.873561 4.195967 3.974318 7.084405 2.175765 8.343129 3.427728 7.184211 1.092908 9.490718 3.924550 8.484988 2.174060 9.554953 3.440652 6.087218 3.641368 6.397356 0.000000 6.058295 9.634807 2.901667 12.824578 8.801140 6.744696 4.614093 10.107314 5.897079 8.787154 6.543081 8.327136 7.987807 6.953447 3.454919 11.244994 2.166018 12.528958 3.925612 11.309122 1.093557 13.712900 3.445150 12.602771 2.188312 13.746288 4.750523 10.315876 5.017908 10.442310 0.000000 9.634828 6.058226 12.824523 2.901669 6.744720 8.801114 10.107299 4.614096 8.787153 5.897081 8.327150 6.543055 6.953468 7.987778 11.245002 3.454918 12.528951 2.166019 11.309172 3.925611 13.712912 1.093557 12.602836 3.445149 13.746333 2.188311 10.315829 4.750524 10.442379 5.017908 14.674140 0.000000 4.443429 9.156054 5.720968 11.037924 6.746316 7.016684 4.647640 8.404749 5.222315 7.380082 5.181709 7.496672 6.312441 6.569745 3.443301 9.503889 3.896872 10.723957 2.165650 9.584572 3.440099 11.863799 1.094468 10.841360 2.180078 11.919412 5.436593 8.390874 2.494512 8.778109 4.354514 12.794233 0.000000 9.156040 4.443267 11.037784 5.720969 7.016554 6.746359 8.404648 4.647638 7.380021 5.222269 7.496655 5.181590 6.569782 6.312273 9.503813 3.443301 10.723860 3.896871 9.584535 2.165649 11.863719 3.440098 10.841335 1.094467 11.919365 2.180078 8.390710 5.436626 8.778089 2.494511 12.794140 4.354513 11.072320 0.000000 5.849094 10.399336 4.962284 12.891365 8.587436 7.780126 5.354830 10.202517 6.376539 9.015854 6.656104 8.864125 8.004626 7.666506 3.942520 11.349989 3.421807 12.613289 3.443572 11.418590 2.173881 13.791047 2.184423 12.703585 1.094361 13.833754 5.862881 10.265925 4.347185 10.557462 2.518334 14.741956 2.520554 12.897664 0.000000 10.399341 5.848978 12.891261 4.962286 7.780065 8.587444 10.202455 5.354832 9.015821 6.376518 8.864123 6.656031 7.666539 8.004524 11.349949 3.942522 12.613231 3.421808 11.418590 3.443573 13.791005 2.173881 12.703599 2.184424 13.833745 1.094362 10.265812 5.862902 10.557480 4.347187 14.741901 2.518333 12.897704 2.520555 14.825325 0.000000 C18H10Cl4N2O2 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 0 0 0 0 0 0 418.01679999999976 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417998 0.0709769 0.0643253 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= 18528 NPrTT= 92378 LenC2= 14119 LenP2D= 42073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.77D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 278 279 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2790.10468411237 -2789.64485596894 0.459828143430 -2790.25482292990 -0.609966960968 -2790.37079698095 -0.115974051050 -2790.50741115275 -0.136614171794 -2790.52612458345 -0.018713430702 -2790.53126256644 -0.005137982995 -2790.53288454541 -0.001621978961 -2790.53294253140 -0.000057985999 -2790.53294027595 0.000002255457 -2790.53321922595 -0.000278950002 -2790.53322729843 -0.000008072480 -2790.53319666369 0.000030634743 -2790.53322809305 -0.000031429363 -2790.53323000258 -0.000001909529 -2790.53323000810 -0.000000005522 -2790.53323000883 -0.000000000734 -2790.53323000911 -0.000000000276 -2790.53323000904 0.000000000074 -2790.53323001 19 2.780778959884e+03 -1.209233173871e+04 3.767814831418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314902 IEndB= 314902 NGot= 402653184 MDV= 402452579 LenX= 402452579 LenY= 402354794 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.74D+03 4.58D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 6.95D+02 4.85D+00. 108 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.77D+00 1.64D-01. 108 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.86D-03 3.34D-03. 100 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 9.91D-07 7.17D-05. 29 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.88D-10 9.42D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.58D-14 3.02D-08. 1 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 2.26D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 565 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.351 -11.421 249.742 -0.001 0.001 165.716 1086.550 -222.452 706.420 -0.011 0.015 314.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6216.800S Sun Mar 4 21:03:20 2018 -100.72467 -100.72467 -100.71872 -100.71871 -18.77995 -18.77995 -14.07536 -14.07535 -10.02010 -10.02008 -10.00497 -10.00495 -9.98915 -9.98915 -9.98809 -9.98809 -9.98366 -9.98364 -9.93860 -9.93860 -9.93752 -9.93752 -9.93403 -9.93403 -9.93244 -9.93244 -9.20357 -9.20357 -9.19745 -9.19744 -7.02932 -7.02931 -7.02367 -7.02367 -7.01567 -7.01567 -7.01519 -7.01519 -7.00956 -7.00955 -7.00858 -7.00857 -0.98110 -0.97758 -0.91691 -0.91553 -0.83183 -0.82807 -0.81262 -0.80147 -0.78116 -0.78084 -0.75681 -0.72660 -0.70703 -0.69420 -0.69052 -0.67383 -0.64997 -0.61927 -0.58620 -0.58317 -0.58062 -0.56193 -0.54451 -0.52959 -0.51136 -0.49984 -0.49435 -0.47094 -0.46186 -0.45503 -0.44140 -0.43430 -0.42615 -0.41880 -0.41860 -0.41562 -0.40534 -0.40528 -0.40160 -0.39399 -0.38837 -0.38062 -0.37181 -0.36740 -0.35577 -0.35199 -0.35113 -0.34134 -0.34056 -0.32385 -0.31260 -0.31174 -0.30293 -0.29974 -0.29064 -0.29044 -0.28321 -0.28172 -0.25832 -0.25293 -0.24568 -0.24387 -0.24242 -0.23818 -0.21875 -0.20387 -0.15582 -0.07993 -0.06411 -0.06400 -0.05758 -0.04577 -0.04026 -0.03686 -0.03566 -0.03339 -0.01737 0.06182 0.06618 0.07653 0.07857 0.08781 0.09762 0.10066 0.11345 0.11418 0.12268 0.12270 0.12939 0.13453 0.13589 0.14898 0.15445 0.17540 0.17741 0.18565 0.19223 0.19856 0.20554 0.20908 0.22982 0.23348 0.23569 0.23648 0.23831 0.24402 0.24484 0.26163 0.26637 0.26971 0.28500 0.29146 0.30269 0.31004 0.31295 0.31591 0.31746 0.32069 0.32253 0.32863 0.33190 0.33806 0.34193 0.35172 0.35322 0.35508 0.35620 0.36086 0.36924 0.37241 0.37737 0.37823 0.38259 0.38787 0.38959 0.39170 0.40278 0.40802 0.40897 0.41031 0.41488 0.42659 0.43000 0.43415 0.43451 0.43756 0.45075 0.46673 0.47092 0.47757 0.48933 0.49957 0.50456 0.50605 0.51612 0.53616 0.54673 0.55371 0.55625 0.56840 0.57576 0.58008 0.58604 0.59371 0.59591 0.60804 0.62124 0.62483 0.64453 0.65000 0.65938 0.66486 0.68018 0.68143 0.68489 0.71092 0.71325 0.71513 0.72331 0.73470 0.74106 0.75669 0.76289 0.77510 0.81079 0.81318 0.82852 0.83328 0.85829 0.86086 0.88278 0.89031 0.89125 0.90861 0.91224 0.93212 0.94205 0.94950 0.95140 0.96398 0.96639 0.98361 0.98954 0.99816 1.00539 1.03535 1.03801 1.05492 1.05591 1.08663 1.11078 1.11132 1.13158 1.14507 1.15540 1.17731 1.20580 1.21355 1.24021 1.24593 1.28483 1.29906 1.42296 1.44679 1.46464 1.55021 1.66510 1.71127 5.86069 5.86075 5.88574 5.88728 5.89119 5.89180 5.90049 5.90311 5.90321 5.90577 5.94252 5.95201 8.79092 8.81830 8.86699 8.88368 22.21490 22.26833 22.28906 22.49700 22.50305 22.50698 22.54533 22.54763 22.56056 22.56388 22.61804 22.62032 22.63859 22.63893 22.67531 22.72351 22.74570 22.74661 31.48922 31.51774 41.51911 41.54395 217.69067 217.72231 217.78008 217.79559 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 31 32 33 34 35 36 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038240 0.038243 -0.033078 -0.033082 -0.219526 -0.219531 -0.456896 -0.456881 0.493513 0.493375 -0.541686 -0.541639 0.120898 0.121003 0.561572 0.561582 -0.365151 -0.365152 -0.319944 -0.319939 -0.207866 -0.207867 -0.223036 -0.223045 -0.232264 -0.232264 0.365549 0.365552 0.279747 0.279754 0.259611 0.259611 0.239471 0.239471 0.240827 0.240828 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 22 23 24 25 26 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C 0.038240 0.038243 -0.033078 -0.033082 -0.219526 -0.219531 -0.091347 -0.091330 0.493513 0.493375 -0.541686 -0.541639 0.120898 0.121003 0.561572 0.561582 -0.365151 -0.365152 -0.040198 -0.040185 0.051745 0.051744 0.016435 0.016427 0.008563 0.008564 0.00000 -9.34630084e-05 -5.62929876e-05 1.64530125e+00 5.48350948e+02 -1.14209599e+01 2.49741776e+02 -8.58449881e-04 1.18319485e-03 1.65715532e+02 0.0015 0.0025 0.0028 1.0198 3.8513 8.5555 18.6220 29.7421 30.3369 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6168 29.7411 30.3324 47.7778 58.1578 62.5577 82.8138 95.0575 114.9755 129.0651 155.1801 169.0135 180.5954 194.8235 201.2287 210.5183 225.0242 270.0401 282.0933 295.8072 306.6428 313.6288 356.6438 366.4780 378.7850 407.5246 415.2838 447.2844 448.4392 456.0751 487.3760 522.1418 530.7994 556.2731 562.6564 569.0055 606.1230 635.1075 662.0700 667.5204 711.8394 715.6001 729.8110 740.7850 751.8906 753.1464 758.5180 769.7679 774.8012 794.0945 853.3180 855.8593 866.3713 877.6155 885.5271 942.3875 943.1715 982.3185 982.5363 1000.4532 1019.1716 1021.5968 1039.5488 1039.5528 1129.5327 1132.3090 1170.5990 1173.8121 1175.6852 1191.0870 1232.5316 1242.4696 1274.9949 1275.3758 1320.7960 1330.5675 1376.2208 1376.4134 1432.4023 1432.5565 1457.3602 1458.7162 1494.0253 1502.7319 1549.1113 1561.1767 1582.5209 1586.3245 1601.5089 1602.0283 1610.7467 1623.8626 3146.2690 3146.2794 3160.8007 3160.8136 3174.5058 3174.5212 3183.2123 3183.2477 3285.8861 3290.8067 9.6709 8.9507 10.5025 8.3856 9.6836 8.9043 10.3325 15.0679 16.6175 10.9490 5.7936 5.1135 9.6387 12.4020 8.3772 8.9292 10.1525 14.1996 6.1159 7.1089 8.4558 12.4215 7.0411 14.3970 8.3732 9.2813 8.5986 3.4876 3.4244 10.6521 7.5295 4.3081 3.8949 7.2668 9.0087 7.5334 7.2875 7.4633 6.7772 6.1488 4.3231 4.4387 4.5478 6.5584 2.6136 1.3587 1.8421 2.4641 1.6767 2.0808 1.4647 1.4207 6.1101 3.7700 4.1852 1.3707 1.3767 1.3383 1.3292 8.2151 7.1281 7.8640 2.0556 2.0623 1.6612 1.5931 3.0941 1.1025 1.2004 3.2551 2.4588 2.1243 3.1172 2.1418 2.1407 2.5259 8.6950 8.7371 2.4841 2.4756 2.3460 2.2431 2.8957 3.7925 3.5900 5.5004 3.8003 3.5410 6.9826 6.8388 10.8142 11.7959 1.0863 1.0863 1.0908 1.0908 1.0950 1.0950 1.1004 1.1004 1.0735 1.0740 0.0020 0.0047 0.0057 0.0113 0.0193 0.0205 0.0418 0.0802 0.1294 0.1075 0.0822 0.0861 0.1852 0.2773 0.1999 0.2332 0.3029 0.6101 0.2867 0.3665 0.4685 0.7199 0.5277 1.1392 0.7078 0.9082 0.8737 0.4111 0.4057 1.3054 1.0538 0.6920 0.6466 1.3249 1.6804 1.4371 1.5774 1.7737 1.7503 1.6142 1.2906 1.3392 1.4271 2.1205 0.8706 0.4541 0.6244 0.8602 0.5930 0.7731 0.6284 0.6131 2.7022 1.7108 1.9336 0.7172 0.7215 0.7609 0.7560 4.8446 4.3623 4.8356 1.3088 1.3131 1.2487 1.2035 2.4981 0.8950 0.9776 2.7208 2.2007 1.9321 2.9856 2.0526 2.2002 2.6348 9.7028 9.7525 3.0029 2.9933 2.9358 2.8122 3.8082 5.0459 5.0759 7.8986 5.6075 5.2501 10.5518 10.3411 16.5311 18.3265 6.3354 6.3354 6.4208 6.4208 6.5014 6.5015 6.5697 6.5699 6.8288 6.8525 0.3656 0.6603 0.1329 0.4925 0.1548 0.5783 0.3691 1.9651 1.2629 0.9302 0.6408 0.0497 0.6872 0.2405 0.0273 4.9533 0.3659 0.0422 5.4981 3.5773 0.5566 1.0242 4.8302 28.5369 4.9273 1.0017 17.3095 7.1779 9.8558 2.7797 8.1260 1.0874 16.9025 0.0032 135.3594 0.5987 3.5961 3.9101 8.4634 18.0098 6.1779 6.1661 19.6721 47.7481 26.2964 60.3999 45.6476 36.7424 146.1175 14.8836 2.3394 6.2752 1.6491 67.2032 29.0042 2.6260 3.2388 0.2308 0.0139 33.9885 50.7096 67.3188 17.9330 0.5566 0.9288 10.1520 64.4257 0.0534 6.3208 0.1595 7.2153 32.4597 159.3417 1.1501 54.2131 0.3031 29.1627 0.0901 102.1855 13.0386 17.4853 142.3977 1246.4806 5.8013 10.2655 146.9992 10.6375 171.6031 0.0525 40.2722 463.2234 19.4237 0.5288 1.3037 13.8641 5.8472 13.0500 0.7066 14.5118 6.3791 3.3656 186.3758 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.15 -0.01 0.01 -0.15 0.08 -0.05 0.16 -0.08 0.05 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