Gaussian 09 GINC-KIMIK2028 CBGUSER 000295209 EM64L-G09RevD.01 16-Apr-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 273.62969999999984 0 1 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6839.inp" -scrdir="/scratch/" chk=000295209.chk nprocshared=4 mem=7GB #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 000295209 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 16 16 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 14 15 13 6 13 24 6 8 11 9 8 10 12 21 10 22 23 25 26 27 28 29 30 14 31 32 16 17 18 33 19 34 20 35 20 36 1.723 1.4414 1.3873 1.2176 1.4376 1.3909 1.027 1.4202 1.3976 1.4954 1.4033 1.4047 1.4005 1.4941 1.0891 1.3952 1.0963 1.0888 1.099 1.1001 1.0996 1.0996 1.0978 1.0992 1.5348 1.1108 1.1056 1.3989 1.4095 1.3988 1.0885 1.3911 1.0886 1.396 1.0918 1.402 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 14 6 6 13 6 6 8 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 5 5 5 25 25 26 7 7 7 28 28 29 3 3 4 2 2 2 13 13 31 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 13 24 24 8 11 11 5 9 9 10 12 12 7 21 21 10 22 22 9 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 14 14 13 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 118.3553 125.6919 116.2955 117.8692 118.7094 121.7556 119.5348 118.8405 121.0977 120.0568 119.275 119.7872 120.9376 121.3244 119.4265 119.2487 120.1879 120.2181 119.5924 120.444 120.2887 119.2673 111.7709 111.6419 112.1385 108.3912 106.3518 106.226 111.1758 112.7117 111.3605 106.9949 107.2993 107.0049 125.2447 120.0794 114.6522 112.7493 101.7755 111.4077 110.6509 110.7863 109.0986 125.3806 112.1976 122.407 118.4296 121.8623 119.7064 118.6212 119.7737 121.6037 119.3426 120.1277 120.5295 119.1326 120.5318 120.3354 119.1065 118.8265 122.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 13 13 24 24 6 6 24 24 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 22 22 3 3 3 4 4 4 2 2 17 17 2 2 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 15 15 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 31 32 16 17 5 9 5 9 3 14 3 14 4 9 4 9 7 21 7 21 25 26 27 25 26 27 10 22 10 22 5 21 5 21 9 23 9 23 28 29 30 28 29 30 7 23 7 23 2 31 32 2 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 -80.0216 161.4198 45.2696 10.5519 -170.8296 -165.4017 15.4074 10.133 -169.0579 -3.4153 178.3637 -178.8867 2.8923 -178.598 0.6015 1.5689 -179.2315 -0.4066 179.82 179.4303 -0.3432 -63.7621 57.8365 176.9125 116.4062 -121.9952 -2.9192 178.8132 -1.652 -0.368 179.1669 -0.0258 179.7481 -179.8334 -0.0596 0.2712 -179.6856 -179.9234 0.1198 61.9392 -177.9324 -57.6597 -117.8652 2.2632 122.5359 -0.0733 179.8838 -179.6111 0.3461 159.7122 -87.0515 34.0844 -21.9668 91.2696 -147.5945 178.5376 -0.9816 0.0528 -179.4664 -178.6434 1.7849 0.0225 -179.5493 -0.0997 -179.9346 179.4301 -0.4048 -0.049 -179.8677 179.5146 -0.3041 -179.9231 0.0754 -0.0889 179.9097 179.9994 0.0009 -0.1815 179.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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= 12246 NPrTT= 61892 LenC2= 10533 LenP2D= 33509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00483 0.00662 0.00845 0.01264 0.01489 0.01502 0.01557 0.01731 0.01829 0.01926 0.02008 0.02026 0.02061 0.02073 0.02080 0.02091 0.02098 0.02103 0.02107 0.02114 0.02123 0.02124 0.02129 0.02155 0.02778 0.03548 0.05818 0.06999 0.07187 0.07213 0.07232 0.07415 0.11804 0.14680 0.14961 0.15596 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16027 0.16049 0.16081 0.16163 0.20073 0.22118 0.22392 0.22928 0.23088 0.23451 0.23715 0.24614 0.24709 0.24966 0.25001 0.25020 0.25297 0.26291 0.29127 0.29440 0.32436 0.32718 0.32957 0.33271 0.33390 0.33670 0.33728 0.33737 0.33766 0.33791 0.33872 0.34052 0.34633 0.34720 0.34933 0.34967 0.35153 0.35303 0.36146 0.40356 0.40529 0.41066 0.41549 0.42316 0.43160 0.43243 0.44576 0.45256 0.45658 0.45732 0.45960 0.46282 0.46583 0.49882 0.50690 0.51558 0.86989 RFO step: Lambda=-7.71610807D-08. 1 2 3 0.00180161 0.00000149 0.00000000 0.00000085 0.00000005 0.00000005 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 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 A61 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 3.44647 2.78313 2.67673 2.39595 2.69666 2.60928 1.93871 2.70323 2.66733 2.87326 2.67792 2.68219 2.67427 2.87017 2.07465 2.66601 2.06301 2.07199 2.09531 2.09519 2.08297 2.09142 2.08518 2.09079 2.91932 2.08532 2.08713 2.67509 2.67470 2.67303 2.06715 2.66295 2.06727 2.65721 2.06660 2.66551 2.06666 2.05484 2.25210 2.03891 1.99194 2.06330 2.11595 2.10394 2.05263 2.13120 2.09936 2.05461 2.10752 2.12105 2.13920 2.06662 2.07736 2.08968 2.08091 2.11259 2.12021 2.08636 2.07662 1.95858 1.95778 1.93051 1.87818 1.86686 1.86707 1.94446 1.94365 1.94539 1.87846 1.86824 1.88004 2.21325 2.08777 1.98136 1.98943 1.82549 1.95071 1.90040 1.89764 1.89681 2.17060 2.00688 2.10567 2.08300 2.12608 2.07400 2.09360 2.07925 2.11029 2.08512 2.09529 2.10275 2.07720 2.10224 2.10372 2.08173 2.07969 2.12176 -1.44214 2.76742 0.71828 0.17922 -2.97172 -3.10251 0.04152 0.01468 -3.12449 -0.01885 -3.11674 -3.13657 0.04872 -3.13523 0.00398 0.00776 -3.13621 -0.00314 3.14038 3.13706 -0.00261 -1.07277 1.04417 3.12716 2.07025 -2.09599 -0.01300 3.13699 -0.00444 -0.00211 3.13965 0.00038 3.14003 -3.13814 0.00151 0.00163 -3.14100 3.14012 -0.00250 1.08060 -3.10514 -1.00506 -2.05781 0.03964 2.13973 -0.00076 -3.14133 3.14066 0.00010 2.83995 -1.41277 0.65115 -0.34189 1.68858 -2.53069 3.13697 0.01103 0.00523 -3.12071 -3.13397 0.01750 -0.00135 -3.13307 -0.00447 -3.13855 3.12194 -0.01214 -0.00323 -3.13748 3.12831 -0.00594 -3.14072 -0.00012 -0.00667 3.13392 -3.13859 0.00400 -0.00435 3.13825 0.00000 -0.00003 0.00001 0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00007 -0.00005 0.00003 0.00014 -0.00010 0.00003 0.00003 0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00004 0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00000 -0.00002 0.00006 -0.00005 -0.00008 0.00002 -0.00008 0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00011 0.00005 0.00013 -0.00019 -0.00001 -0.00004 0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00005 -0.00015 -0.00009 -0.00008 0.00002 0.00026 -0.00004 -0.00011 -0.00003 0.00009 0.00002 0.00009 0.00002 -0.00002 -0.00003 -0.00011 0.00013 0.00003 -0.00007 -0.00006 0.00010 0.00000 0.00010 -0.00010 0.00003 0.00006 -0.00009 0.00006 0.00003 -0.00009 0.00006 -0.00008 0.00002 0.00006 -0.00003 -0.00003 0.00010 0.00001 -0.00011 -0.00045 -0.00040 -0.00060 0.00037 0.00034 0.00130 0.00144 0.00104 0.00118 -0.00037 0.00018 -0.00012 0.00042 0.00010 -0.00004 0.00024 0.00009 0.00001 0.00000 -0.00012 -0.00013 0.00048 0.00030 0.00048 0.00062 0.00044 0.00062 -0.00010 -0.00024 0.00005 -0.00009 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00007 0.00000 -0.00007 0.00004 0.00005 0.00007 0.00004 0.00005 0.00007 -0.00003 0.00004 0.00012 0.00018 0.00046 0.00052 0.00056 -0.00004 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00006 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00011 -0.00005 0.00000 0.00002 -0.00005 -0.00006 0.00002 0.00002 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00014 -0.00011 0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00012 0.00002 -0.00002 -0.00009 0.00015 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00007 0.00005 -0.00016 0.00011 0.00005 -0.00001 -0.00002 0.00003 -0.00001 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-0.00003 -0.00003 0.00012 -0.00002 -0.00004 0.00009 -0.00011 -0.00012 0.00000 -0.00007 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00008 0.00003 0.00027 -0.00030 0.00001 -0.00007 0.00006 0.00006 -0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00007 -0.00006 0.00003 0.00001 -0.00004 0.00012 -0.00027 -0.00007 -0.00010 -0.00007 0.00042 -0.00007 -0.00014 -0.00006 0.00011 0.00004 0.00013 0.00006 -0.00009 0.00002 -0.00027 0.00024 0.00007 -0.00007 -0.00008 0.00013 -0.00002 0.00011 -0.00010 0.00004 0.00010 -0.00014 0.00005 0.00010 -0.00015 0.00004 -0.00009 0.00005 0.00005 -0.00005 0.00000 0.00008 0.00001 -0.00009 -0.00071 -0.00064 -0.00097 0.00243 0.00207 0.00163 0.00164 0.00153 0.00153 -0.00073 -0.00076 -0.00064 -0.00067 0.00004 0.00004 0.00018 0.00018 -0.00009 -0.00007 -0.00023 -0.00021 0.00181 0.00157 0.00187 0.00196 0.00172 0.00202 0.00002 -0.00060 0.00002 -0.00059 0.00008 0.00006 0.00012 0.00009 -0.00002 0.00005 -0.00005 0.00002 0.00026 0.00026 0.00029 0.00029 0.00030 0.00033 -0.00003 -0.00010 0.00060 0.00053 0.00029 0.00039 0.00045 0.00032 0.00042 0.00048 -0.00022 -0.00006 0.00016 0.00032 0.00020 0.00020 -0.00014 -0.00015 -0.00006 0.00002 -0.00022 -0.00014 0.00003 0.00006 0.00004 0.00007 0.00000 -0.00005 -0.00008 -0.00013 0.00002 0.00007 -0.00002 0.00003 3.44643 2.78302 2.67676 2.39610 2.69651 2.60926 1.93877 2.70328 2.66724 2.87330 2.67787 2.68220 2.67422 2.87019 2.07467 2.66602 2.06301 2.07201 2.09534 2.09513 2.08293 2.09140 2.08516 2.09076 2.91944 2.08530 2.08709 2.67518 2.67460 2.67291 2.06715 2.66287 2.06728 2.65721 2.06662 2.66549 2.06668 2.05476 2.25213 2.03918 1.99164 2.06331 2.11588 2.10400 2.05269 2.13115 2.09934 2.05457 2.10758 2.12103 2.13923 2.06658 2.07737 2.08967 2.08098 2.11253 2.12024 2.08636 2.07658 1.95870 1.95751 1.93043 1.87808 1.86679 1.86748 1.94439 1.94351 1.94533 1.87857 1.86828 1.88017 2.21332 2.08768 1.98138 1.98916 1.82573 1.95078 1.90033 1.89756 1.89694 2.17058 2.00699 2.10557 2.08304 2.12618 2.07386 2.09365 2.07934 2.11014 2.08516 2.09520 2.10280 2.07725 2.10219 2.10372 2.08181 2.07970 2.12167 -1.44285 2.76678 0.71731 0.18165 -2.96965 -3.10088 0.04315 0.01620 -3.12295 -0.01958 -3.11750 -3.13721 0.04805 -3.13519 0.00402 0.00795 -3.13604 -0.00323 3.14031 3.13683 -0.00281 -1.07096 1.04574 3.12903 2.07221 -2.09427 -0.01099 3.13701 -0.00504 -0.00208 3.13905 0.00046 3.14009 -3.13803 0.00160 0.00161 -3.14095 3.14007 -0.00248 1.08086 -3.10488 -1.00476 -2.05751 0.03994 2.14006 -0.00080 -3.14143 3.14126 0.00062 2.84024 -1.41238 0.65160 -0.34157 1.68899 -2.53020 3.13675 0.01097 0.00539 -3.12039 -3.13377 0.01769 -0.00149 -3.13322 -0.00454 -3.13854 3.12172 -0.01228 -0.00321 -3.13742 3.12834 -0.00587 -3.14072 -0.00017 -0.00675 3.13379 -3.13857 0.00407 -0.00436 3.13828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.007263 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154504e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 14 15 13 6 13 24 6 8 11 9 8 10 12 21 10 22 23 25 26 27 28 29 30 14 31 32 16 17 18 33 19 34 20 35 20 36 1.8238 1.4728 1.4165 1.2679 1.427 1.3808 1.0259 1.4305 1.4115 1.5205 1.4171 1.4194 1.4152 1.5188 1.0979 1.4108 1.0917 1.0965 1.1088 1.1087 1.1023 1.1067 1.1034 1.1064 1.5448 1.1035 1.1045 1.4156 1.4154 1.4145 1.0939 1.4092 1.0939 1.4061 1.0936 1.4105 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 14 6 6 13 6 6 8 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 5 5 5 25 25 26 7 7 7 28 28 29 3 3 4 2 2 2 13 13 31 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 13 24 24 8 11 11 5 9 9 10 12 12 7 21 21 10 22 22 9 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 14 14 13 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 117.7337 129.0359 116.8212 114.1299 118.2184 121.2348 120.5468 117.6071 122.1086 120.2842 117.7207 120.752 121.5271 122.5673 118.4087 119.0239 119.7301 119.2275 121.0423 121.4789 119.5394 118.9817 112.2184 112.1723 110.61 107.612 106.9632 106.9751 111.4095 111.3628 111.4625 107.6278 107.0424 107.7184 126.8102 119.6202 113.5234 113.9859 104.5927 111.7672 108.885 108.7268 108.6793 124.3664 114.9856 120.6458 119.3471 121.8153 118.8317 119.9545 119.1321 120.9109 119.4688 120.0513 120.4784 119.0148 120.4497 120.5342 119.2746 119.1573 121.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 13 13 24 24 6 6 24 24 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 22 22 3 3 3 4 4 4 2 2 17 17 2 2 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 15 15 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 31 32 16 17 5 9 5 9 3 14 3 14 4 9 4 9 7 21 7 21 25 26 27 25 26 27 10 22 10 22 5 21 5 21 9 23 9 23 28 29 30 28 29 30 7 23 7 23 2 31 32 2 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 -82.6285 158.5615 41.1542 10.2688 -170.2672 -177.7606 2.3786 0.8409 -179.0199 -1.08 -178.5761 -179.7125 2.7914 -179.6353 0.2281 0.4449 -179.6917 -0.1801 179.9303 179.7403 -0.1493 -61.4654 59.8265 179.1729 118.6167 -120.0915 -0.7451 179.7363 -0.2544 -0.1208 179.8886 0.0216 179.9105 -179.8024 0.0865 0.0934 -179.9659 179.9159 -0.1433 61.9136 -177.9116 -57.5854 -117.9036 2.2712 122.5974 -0.0438 -179.9849 179.9466 0.0055 162.7172 -80.9457 37.3082 -19.5888 96.7483 -144.9977 179.7351 0.6319 0.2998 -178.8034 -179.5631 1.0026 -0.0773 -179.5117 -0.2563 -179.8258 178.8737 -0.6958 -0.1853 -179.7645 179.2388 -0.3404 -179.9499 -0.0071 -0.3822 179.5605 -179.8278 0.2294 -0.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.851661 0.000000 7.836241 3.578715 0.000000 7.049579 2.718359 2.317727 0.000000 7.688896 4.801998 4.325913 2.460331 0.000000 7.714616 4.120556 2.938089 1.437565 1.420203 0.000000 9.537669 6.903395 5.212651 4.247829 2.442947 2.810516 0.000000 8.653902 6.186945 5.269651 3.732408 1.397610 2.424302 1.404748 0.000000 8.687351 5.126448 2.822846 2.473852 2.445979 1.403346 2.426584 2.794498 0.000000 9.542064 6.442048 4.144603 3.747789 2.816338 2.425918 1.400529 2.420519 1.395214 0.000000 6.976679 4.471004 5.120132 2.900929 1.495446 2.547327 3.803181 2.500052 3.827512 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3.453165 2.170423 3.456604 3.904238 1.091700 2.184166 4.740176 4.743494 2.750300 4.284736 5.680050 5.406523 6.899286 6.455180 7.744806 7.534869 5.002074 0.000000 10.514375 7.338847 4.726099 4.650529 3.934542 3.433639 2.175980 3.424769 2.165999 1.096452 5.454939 2.770959 5.129986 6.670615 7.734852 7.434632 8.786749 8.263194 9.493669 9.242444 4.334412 2.505128 0.000000 6.852674 2.180482 3.218798 1.025922 2.577024 2.100005 4.811453 3.981177 3.385682 4.544957 2.419334 6.303943 2.029102 2.464639 2.838452 3.460090 3.666089 4.616031 4.769561 5.148055 4.671989 3.733634 5.507822 0.000000 7.958609 3.994162 5.213942 2.896469 2.194587 2.922451 4.529905 3.284326 4.257356 4.892428 1.108790 5.785024 4.154183 4.584748 4.556045 5.375043 4.799390 6.272537 5.783124 6.436402 3.491481 5.015684 5.968888 2.264575 0.000000 6.428951 3.814560 5.170469 2.880306 2.193966 2.910979 4.533534 3.292290 4.246575 4.887982 1.108726 5.791764 4.117508 4.570494 3.798911 4.335400 3.964926 4.945428 4.621260 5.060122 3.506618 5.000966 5.963654 2.260956 1.789584 0.000000 7.998680 5.330911 6.274785 3.967094 2.169487 3.479636 4.051076 2.632315 4.638965 4.849449 1.102260 5.024614 5.334501 5.969375 5.519851 6.096082 5.605579 6.696803 6.249834 6.755807 2.346741 5.602420 5.926189 3.512959 1.776950 1.777035 0.000000 10.787199 8.801692 7.407825 6.279902 4.231383 4.881869 2.181486 2.894993 4.501895 3.281861 5.312066 1.106732 7.309745 8.687267 8.921091 8.756523 9.543515 9.241961 9.986258 9.835042 2.838195 5.404464 3.520319 6.710368 6.141236 5.879442 5.105000 0.000000 11.660450 8.996668 6.954423 6.298320 4.659832 4.888227 2.178389 3.471771 4.075679 2.667121 6.005603 1.103432 7.114224 8.600521 9.307399 9.108455 10.133057 9.775084 10.731421 10.553536 3.820439 4.767271 2.416016 6.932050 6.653157 6.667377 6.038836 1.783833 0.000000 11.738791 8.866383 7.445857 6.279849 4.213722 4.883799 2.181894 2.867208 4.522554 3.308865 5.283209 1.106398 7.329293 8.688759 9.251344 9.301788 9.895326 9.998806 10.548134 10.586590 2.786097 5.433973 3.563769 6.696745 5.847662 6.116757 5.068633 1.779526 1.784594 0.000000 7.865575 2.050781 2.887366 3.003561 5.312223 4.336551 7.118607 6.619542 5.026925 6.402693 5.312095 8.619917 2.169744 1.103506 3.318539 3.956181 4.394969 5.351297 5.681917 6.058320 7.437420 4.713892 7.080845 2.981211 4.805938 5.165542 6.377501 9.212507 9.010878 9.011096 0.000000 6.697754 2.143665 2.618402 3.297196 5.707742 4.615131 7.389958 6.989891 5.160471 6.563644 5.813405 8.889160 2.168396 1.104462 2.673333 2.710219 3.987895 4.039555 4.987615 4.988014 7.860663 4.706958 7.164798 3.421204 5.613611 5.394016 6.898006 9.345719 9.219505 9.470534 1.793945 0.000000 4.960409 2.802139 3.233937 3.367566 5.269962 4.364498 6.846764 6.432627 4.917232 6.156761 5.396609 8.266931 2.784928 2.625347 2.198455 1.093889 3.460431 2.165586 3.934171 3.420469 7.235286 4.655202 6.784912 3.489360 5.610597 4.697871 6.377740 8.476577 8.640780 9.007135 3.707100 2.241934 0.000000 4.979906 2.567412 6.149662 4.713676 5.891808 5.827572 8.311400 7.222882 7.108715 8.232535 4.874840 9.711947 4.961328 4.026133 2.169708 3.442410 1.093950 3.924101 2.183186 3.430491 7.552632 7.347789 9.207673 3.820838 4.580829 4.080503 5.527900 9.876602 10.470174 10.067294 4.449108 4.455059 4.356923 0.000000 2.925422 4.674468 5.600945 5.418575 6.695631 6.141898 8.171384 7.687566 6.710355 7.703139 6.618534 9.426141 5.177090 4.987693 3.436373 2.178550 3.923932 1.093597 3.447291 2.175570 8.296957 6.612240 8.316118 5.353677 7.066634 5.666229 7.368604 9.353642 9.853660 10.249568 6.049825 4.564506 2.489721 5.017696 0.000000 2.927949 4.565587 7.679276 6.356784 7.198122 7.261859 9.430405 8.358352 8.454146 9.445992 6.204523 10.710587 6.625172 5.873123 3.440148 3.934186 2.178027 3.447027 1.093631 2.180150 8.570814 8.727868 10.388255 5.590933 6.291841 5.167404 6.646517 10.628955 11.486672 11.188968 6.560977 5.996063 5.027721 2.525379 4.347212 0.000000 0.4752517 0.1389499 0.1239437 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= 229 229 229 229 229 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 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= 12246 NPrTT= 61892 LenC2= 10467 LenP2D= 33156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.01811666989 -1283.01706071115 0.001055958740 -1283.25326346044 -0.236202749295 -1283.24432984658 0.008933613859 -1283.38765579989 -0.143325953303 -1283.40128673996 -0.013630940075 -1283.40217253917 -0.000885799205 -1283.40245170437 -0.000279165209 -1283.40246357344 -0.000011869061 -1283.40249530793 -0.000031734492 -1283.40249397731 0.000001330616 -1283.40249614931 -0.000002172002 -1283.40249614684 0.000000002475 -1283.40249621385 -0.000000067007 -1283.40249621995 -0.000000006105 -1283.40249622017 -0.000000000215 -1283.40249622019 -0.000000000021 -1283.40249622019 -0.000000000007 -1283.40249622 18 1.279004190187e+03 -6.137613163427e+03 2.011981872110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85551542e-01 -5.00848441e-01 8.41068094e-01 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 8 8 7 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 1 1 1 1 1 1 0.019521476 0.040315816 0.017563671 0.000053946 -0.011627425 0.005856736 -0.021712625 0.015122598 -0.065817878 -0.004774640 0.003151378 0.004721785 0.001269936 -0.000312450 0.001625925 0.011596724 -0.005877186 -0.000525547 -0.007711597 0.002593741 -0.000654874 -0.000676650 -0.000188813 -0.002546784 0.003268414 -0.004086204 -0.017191252 -0.001372119 0.000731220 -0.000938129 0.006318208 0.000357747 0.007869823 -0.010851656 0.004327141 0.000867177 0.019897997 -0.014318896 0.055821806 0.001073496 -0.013283088 -0.000522599 0.001993775 -0.007463720 0.010688470 -0.003157715 -0.001372638 -0.007011770 0.000028563 0.001359666 -0.000920405 -0.000193401 0.005743039 -0.004051722 0.003755809 -0.000562931 0.007603665 -0.010013724 -0.019994305 -0.009327721 -0.001113476 0.001151821 0.004954777 -0.000307232 0.000743245 0.004855530 -0.003339526 0.000699244 -0.003199014 0.002288148 0.000174079 -0.004753771 0.003548262 -0.005836916 0.001797956 0.005705388 0.000897577 -0.000157974 -0.002682334 0.000616483 0.000451772 -0.000831913 0.004254148 0.002619326 -0.000727979 -0.000335606 -0.004015217 -0.002861670 -0.001812726 0.003730294 -0.003504505 0.004530326 -0.006282053 -0.003533299 0.000743318 -0.002102954 -0.001789873 0.000391560 -0.002913146 -0.000432944 -0.003022656 0.000563745 0.000157479 0.001499834 -0.000218872 0.001111259 0.000691579 0.001559221 0.065817878 0.011222979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.41782059122 -1283.41784228052 -0.000021689305 -1283.41784211710 0.000000163425 -1283.41784236591 -0.000000248814 -1283.41784238170 -0.000000015786 -1283.41784238343 -0.000000001728 -1283.41784238351 -0.000000000080 -1283.41784238351 -0.000000000007 -1283.41784238354 -0.000000000021 -1283.41784238 9 1.278018948893e+03 -6.084825432513e+03 1.986089761647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -100.707055 -18.819416 -18.750481 -14.049907 -10.016655 -9.987487 -9.978378 -9.973460 -9.952407 -9.933821 -9.933647 -9.931429 -9.929087 -9.922124 -9.913111 -9.906623 -9.902917 -9.900731 -9.899081 -9.891973 -9.186056 -7.011868 -6.998020 -6.997766 -0.994331 -0.959982 -0.872835 -0.817928 -0.779433 -0.769610 -0.718574 -0.707898 -0.701226 -0.688034 -0.657159 -0.630254 -0.624800 -0.581715 -0.572975 -0.553857 -0.536745 -0.516725 -0.507588 -0.491282 -0.460667 -0.447147 -0.435527 -0.430192 -0.418459 -0.411851 -0.408518 -0.399865 -0.391811 -0.380613 -0.376267 -0.370002 -0.368845 -0.368057 -0.360907 -0.355923 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6PZ 21 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97455 1.01047 1.08767 0.92836 1.79844 1.78767 1.80144 0.22806 0.22852 0.22750 0.86399 0.73102 0.90571 0.89745 0.67776 0.93953 1.13233 0.85936 0.94098 0.92028 1.23776 1.11379 1.07602 0.43726 0.30608 0.27605 1.13252 0.85918 0.97369 0.86259 1.26242 1.05588 1.05714 0.41610 0.38876 0.24105 1.15913 0.83110 0.82231 0.75267 1.00039 1.12270 1.00232 0.18813 0.43189 0.14327 1.17436 0.81395 0.75125 0.39247 0.90203 0.80182 0.88472 -0.02897 0.18451 -0.16409 1.17436 0.81399 0.75911 0.36399 0.80232 0.82523 0.95097 -0.04340 0.17121 -0.13270 1.17441 0.81405 0.75773 0.37911 0.88125 0.77674 0.91624 -0.08874 0.16576 -0.24649 1.17437 0.81398 0.74832 0.57412 0.89511 0.79418 0.92964 0.13483 0.24021 0.22760 1.17435 0.81404 0.75196 0.54424 0.89817 0.78126 0.94713 0.06292 0.21570 0.15122 1.17439 0.81403 0.75076 0.56645 0.90277 0.78457 0.92420 0.16084 0.24219 0.12081 1.17418 0.81429 0.72004 0.74805 0.91928 0.92057 0.89421 0.23511 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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 O O N 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 H H H H H H -0.055992 -0.299911 -0.249323 -0.453923 0.287952 0.314918 0.469936 -0.532364 -0.340986 -0.441011 -0.847851 -0.813743 0.146634 -0.460644 0.372283 -0.313073 -0.372869 -0.203665 -0.180105 -0.123724 0.232319 0.301938 0.232426 0.375281 0.229714 0.237086 0.243621 0.230015 0.226067 0.228260 0.268412 0.247564 0.265910 0.261057 0.258497 0.259293 0.00000 -3.09794738e-01 -4.89431115e-01 9.90282507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7874 -1.2440 2.5170 2.9160 -121.3344 -128.5614 -125.7666 -9.9864 -5.7035 -5.5804 3.8864 -3.3406 -0.5458 -9.9864 -5.7035 -5.5804 -97.0421 -193.7971 65.5492 -9.7800 -60.2129 5.8119 12.3891 -48.8658 -12.4775 -6.0892 -8107.2142 -1986.1794 -1657.9165 -919.1195 -441.6222 -711.3272 -372.9237 -458.4594 -395.7897 -1829.2187 -1492.8852 -591.8105 -168.9429 -226.1589 -245.3588 0 -1283.4178424 3.68E-9 2.388E-5 2.8894453,-2.483646,-0.4057994,-7.4246174,-4.2404099,-4.1488584 C01 [X(C16H16Cl1N1O2)] -0.3097947 -0.4894311 0.9902825 @ 0.000001705 -0.000000300 0.000003960 -0.000060711 0.000009623 -0.000008421 -0.000007555 0.000002185 -0.000077120 -0.000057557 0.000015488 -0.000030408 -0.000032981 0.000036761 0.000005954 0.000031126 0.000000571 -0.000006411 0.000009293 0.000002527 -0.000005213 0.000028016 -0.000004443 -0.000014958 -0.000016276 -0.000032662 0.000008130 0.000002980 0.000003290 0.000016532 0.000015526 0.000023022 0.000026704 -0.000027963 0.000010677 -0.000003368 0.000002375 0.000002865 0.000138746 0.000069062 -0.000013077 -0.000017985 0.000042356 -0.000013218 0.000032110 0.000006959 0.000032105 0.000008034 -0.000017265 0.000004349 -0.000046145 -0.000002392 -0.000012459 0.000004246 0.000000844 0.000011307 -0.000003049 -0.000019320 -0.000039229 -0.000008356 0.000000309 -0.000003020 0.000000794 0.000006516 0.000020937 -0.000002490 0.000002116 -0.000001061 -0.000001641 0.000021234 -0.000032440 0.000000500 0.000007721 0.000000147 0.000002187 -0.000014211 -0.000009245 -0.000022638 -0.000012229 -0.000024526 -0.000014043 0.000007877 -0.000007591 -0.000003201 0.000014129 -0.000004661 0.000002786 0.000012023 0.000003294 -0.000001834 -0.000005360 0.000005702 -0.000002604 -0.000009174 0.000002985 0.000003540 0.000000600 0.000016151 0.000006243 0.000005996 0.000003944 0.000011324 -0.000003275 -0.000002067 -0.000002972 -0.000002493 -0.000007929 0.000001065 273.62969999999984 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295209 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7509.inp" -scrdir="/scratch/" chk=000295209-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 000295209 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 16 16 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000221 0.000064 0.110697 0.028862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.2988557175 240 556 240 76 76 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 0 273.62969999999984 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036464 0.000000 8.097512 3.678537 0.000000 7.283823 2.732140 2.368950 0.000000 8.106217 4.736976 4.445125 2.444296 0.000000 7.992062 4.115001 3.040687 1.427012 1.430489 0.000000 9.868130 6.922739 5.399022 4.279102 2.482677 2.852624 0.000000 9.074728 6.140276 5.416591 3.728865 1.411490 2.438855 1.419352 0.000000 8.863112 5.176986 2.953614 2.488819 2.469610 1.417092 2.465380 2.812588 0.000000 9.747212 6.485033 4.309080 3.767012 2.838126 2.445685 1.415162 2.426088 1.410792 0.000000 7.531539 4.326894 5.214073 2.880441 1.520464 2.571729 3.869164 2.546686 3.869768 4.358500 0.000000 11.034383 8.428377 6.815227 5.797700 3.867886 4.371408 1.518827 2.554597 3.862417 2.560733 5.097788 0.000000 7.370168 2.530880 1.267880 1.380775 3.772666 2.534724 5.278438 4.964934 3.052896 4.460256 4.239707 6.778049 0.000000 6.919103 1.472768 2.435197 2.448629 4.847706 3.842069 6.678722 6.172967 4.570078 5.967084 4.881795 8.194431 1.544837 0.000000 4.623854 1.416465 4.312318 3.373815 5.091837 4.593345 7.249719 6.438019 5.644121 6.879945 4.607812 8.712390 3.275236 2.473263 0.000000 4.114462 2.504801 4.080540 3.649893 5.359576 4.698635 7.198047 6.583283 5.494322 6.695691 5.183122 8.617480 3.353838 2.912450 1.415598 0.000000 4.108103 2.388173 5.681292 4.424245 5.715716 5.529053 8.021626 7.030081 6.719562 7.857757 4.883786 9.428093 4.574287 3.732316 1.415392 2.459649 0.000000 2.794908 3.772184 5.336530 4.849161 6.192398 5.711153 7.937111 7.301535 6.476288 7.542882 5.929376 9.261330 4.693642 4.323111 2.442839 1.414505 2.830363 0.000000 2.796877 3.695660 6.638677 5.452756 6.498971 6.407897 8.686332 7.702343 7.539688 8.586716 5.665884 10.015191 5.628440 4.911903 2.445583 2.840582 1.409170 2.458344 0.000000 1.823795 4.213181 6.475495 5.612900 6.700709 6.471860 8.635796 7.816302 7.417391 8.431043 6.132434 9.926946 5.658211 5.128097 2.800060 2.436186 2.429719 1.406136 1.410528 0.000000 9.384201 6.797648 6.454730 4.602859 2.161497 3.430555 2.175291 1.097857 3.910439 3.421946 2.728316 2.750376 5.908011 7.006040 7.031210 7.261092 7.438107 7.873761 8.032815 8.228203 0.000000 9.010386 5.167696 2.222057 2.720717 3.453165 2.170423 3.456604 3.904238 1.091700 2.184165 4.740177 4.743494 2.750300 4.284736 5.680050 5.406524 6.899287 6.455180 7.744806 7.534869 5.002074 0.000000 10.514375 7.338847 4.726099 4.650528 3.934542 3.433638 2.175980 3.424769 2.165999 1.096452 5.454939 2.770959 5.129985 6.670614 7.734852 7.434632 8.786749 8.263193 9.493668 9.242444 4.334412 2.505128 0.000000 6.852675 2.180482 3.218798 1.025922 2.577025 2.100004 4.811453 3.981177 3.385681 4.544957 2.419335 6.303944 2.029103 2.464639 2.838452 3.460090 3.666089 4.616030 4.769561 5.148055 4.671990 3.733634 5.507822 0.000000 7.958609 3.994162 5.213942 2.896469 2.194586 2.922451 4.529905 3.284325 4.257355 4.892428 1.108790 5.785024 4.154183 4.584747 4.556045 5.375043 4.799390 6.272537 5.783124 6.436402 3.491481 5.015683 5.968887 2.264575 0.000000 6.428951 3.814560 5.170470 2.880306 2.193967 2.910979 4.533534 3.292291 4.246575 4.887982 1.108726 5.791765 4.117508 4.570494 3.798911 4.335400 3.964926 4.945428 4.621260 5.060122 3.506618 5.000966 5.963654 2.260957 1.789584 0.000000 7.998680 5.330912 6.274785 3.967094 2.169487 3.479636 4.051076 2.632315 4.638965 4.849449 1.102260 5.024615 5.334501 5.969375 5.519851 6.096083 5.605580 6.696803 6.249834 6.755807 2.346741 5.602420 5.926189 3.512960 1.776950 1.777035 0.000000 10.787199 8.801692 7.407825 6.279901 4.231382 4.881868 2.181485 2.894992 4.501894 3.281861 5.312066 1.106732 7.309745 8.687266 8.921091 8.756523 9.543515 9.241961 9.986257 9.835042 2.838194 5.404463 3.520319 6.710368 6.141235 5.879442 5.105000 0.000000 11.660450 8.996668 6.954423 6.298319 4.659832 4.888226 2.178388 3.471771 4.075679 2.667121 6.005603 1.103431 7.114224 8.600521 9.307399 9.108456 10.133057 9.775083 10.731421 10.553535 3.820439 4.767270 2.416017 6.932050 6.653156 6.667377 6.038835 1.783832 0.000000 11.738791 8.866384 7.445858 6.279849 4.213722 4.883799 2.181894 2.867208 4.522554 3.308866 5.283210 1.106398 7.329294 8.688759 9.251345 9.301789 9.895326 9.998805 10.548135 10.586590 2.786098 5.433973 3.563770 6.696745 5.847662 6.116758 5.068633 1.779526 1.784594 0.000000 7.865576 2.050781 2.887366 3.003562 5.312224 4.336551 7.118608 6.619543 5.026925 6.402693 5.312096 8.619917 2.169744 1.103506 3.318540 3.956181 4.394970 5.351297 5.681918 6.058321 7.437420 4.713892 7.080844 2.981211 4.805938 5.165543 6.377502 9.212507 9.010878 9.011096 0.000000 6.697755 2.143664 2.618401 3.297196 5.707742 4.615131 7.389958 6.989891 5.160471 6.563643 5.813405 8.889160 2.168395 1.104462 2.673333 2.710219 3.987895 4.039555 4.987615 4.988015 7.860663 4.706958 7.164798 3.421203 5.613611 5.394016 6.898005 9.345718 9.219505 9.470534 1.793945 0.000000 4.960409 2.802140 3.233937 3.367566 5.269963 4.364498 6.846765 6.432628 4.917232 6.156761 5.396609 8.266932 2.784928 2.625347 2.198455 1.093890 3.460431 2.165586 3.934171 3.420470 7.235287 4.655202 6.784912 3.489361 5.610597 4.697872 6.377741 8.476577 8.640780 9.007136 3.707101 2.241934 0.000000 4.979906 2.567413 6.149662 4.713677 5.891808 5.827571 8.311400 7.222882 7.108715 8.232535 4.874839 9.711947 4.961328 4.026133 2.169708 3.442410 1.093950 3.924101 2.183186 3.430491 7.552632 7.347789 9.207672 3.820838 4.580829 4.080503 5.527900 9.876601 10.470173 10.067294 4.449109 4.455059 4.356923 0.000000 2.925422 4.674467 5.600945 5.418575 6.695631 6.141897 8.171384 7.687566 6.710355 7.703139 6.618533 9.426142 5.177090 4.987693 3.436373 2.178549 3.923931 1.093597 3.447291 2.175569 8.296957 6.612240 8.316118 5.353676 7.066634 5.666228 7.368604 9.353641 9.853660 10.249569 6.049825 4.564506 2.489721 5.017695 0.000000 2.927949 4.565586 7.679276 6.356784 7.198122 7.261858 9.430405 8.358352 8.454145 9.445992 6.204523 10.710587 6.625172 5.873123 3.440147 3.934186 2.178027 3.447026 1.093630 2.180149 8.570814 8.727868 10.388255 5.590933 6.291841 5.167403 6.646517 10.628955 11.486672 11.188968 6.560978 5.996062 5.027721 2.525379 4.347211 0.000000 C16H16ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:12,11,10,18,19,16,17,9,8,14,7,5,20,15,6,13,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s5;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s8;s9;s10;s4;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4752516 0.1389499 0.1239437 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= 12246 NPrTT= 61892 LenC2= 10467 LenP2D= 33156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.05270732158 -1282.99159006462 0.061117256959 -1283.25066213407 -0.259072069447 -1283.24812236096 0.002539773110 -1283.38197736037 -0.133854999408 -1283.41657714496 -0.034599784594 -1283.41728439102 -0.000707246060 -1283.41776794265 -0.000483551626 -1283.41778776050 -0.000019817857 -1283.41778939321 -0.000001632705 -1283.41786189008 -0.000072496870 -1283.41786241168 -0.000000521597 -1283.41786216085 0.000000250830 -1283.41786260250 -0.000000441658 -1283.41786262198 -0.000000019471 -1283.41786262387 -0.000000001891 -1283.41786262405 -0.000000000182 -1283.41786262405 -0.000000000002 -1283.41786262406 -0.000000000014 -1283.41786262 19 1.278018867388e+03 -6.084825218077e+03 1.986089632347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207062. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.74D+02 9.27D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.03D+02 1.97D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.25D-01 9.01D-02. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.73D-04 2.14D-03. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 5.07D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 4.14D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.65D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.577 0.355 188.977 -15.478 -11.623 168.819 361.900 13.391 361.934 -37.420 -44.157 359.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.600S 2018-04-16T16:43:04.000+02:00 -100.70705 -18.81943 -18.75049 -14.04992 -10.01667 -9.98750 -9.97838 -9.97346 -9.95241 -9.93382 -9.93364 -9.93143 -9.92909 -9.92212 -9.91311 -9.90662 -9.90291 -9.90073 -9.89907 -9.89197 -9.18605 -7.01187 -6.99802 -6.99776 -0.99433 -0.95999 -0.87284 -0.81793 -0.77942 -0.76961 -0.71858 -0.70790 -0.70123 -0.68803 -0.65716 -0.63025 -0.62480 -0.58172 -0.57298 -0.55386 -0.53675 -0.51672 -0.50759 -0.49128 -0.46067 -0.44715 -0.43553 -0.43019 -0.41846 -0.41185 -0.40851 -0.39987 -0.39181 -0.38062 -0.37627 -0.37000 -0.36885 -0.36806 -0.36091 -0.35593 -0.35354 -0.34181 -0.33567 -0.32802 -0.31281 -0.31056 -0.30614 -0.29884 -0.27727 -0.27332 -0.26726 -0.25167 -0.22251 -0.22116 -0.20615 -0.19414 -0.06478 -0.05675 -0.04887 -0.03540 -0.01955 -0.00660 0.02649 0.05852 0.07981 0.08420 0.08832 0.09502 0.10058 0.10084 0.11421 0.12447 0.12951 0.13293 0.13879 0.14167 0.14648 0.15010 0.15526 0.15986 0.16288 0.16843 0.17555 0.18196 0.18731 0.19655 0.19789 0.21093 0.21828 0.22391 0.23060 0.23973 0.24219 0.25458 0.26541 0.26619 0.27369 0.27720 0.28259 0.29068 0.30124 0.30377 0.31418 0.31681 0.32862 0.33077 0.33804 0.34508 0.34718 0.35657 0.35721 0.36343 0.37000 0.37287 0.37752 0.38170 0.38798 0.38824 0.39704 0.39882 0.40736 0.41144 0.41784 0.42013 0.42193 0.42895 0.43660 0.44569 0.44779 0.46612 0.47412 0.48658 0.50467 0.51036 0.51245 0.52461 0.54176 0.55477 0.59240 0.59937 0.60728 0.61187 0.62205 0.63130 0.63285 0.63991 0.66338 0.67952 0.68379 0.71192 0.72576 0.73049 0.75356 0.77597 0.77958 0.79565 0.82797 0.83740 0.84886 0.86734 0.88293 0.89662 0.91081 0.92143 0.92848 0.95293 0.95580 0.96081 0.97577 0.99381 1.01646 1.03022 1.03949 1.06057 1.07099 1.07461 1.07804 1.08643 1.09618 1.11975 1.13087 1.16630 1.17950 1.21156 1.21969 1.25406 1.28159 1.29320 1.32809 1.35496 1.38771 1.42926 1.45273 1.47846 1.71109 1.78546 5.87094 5.90188 5.90578 8.79627 22.24037 22.30628 22.41863 22.49002 22.54608 22.55000 22.56518 22.58891 22.59956 22.62989 22.63794 22.66651 22.67297 22.72091 22.75123 22.79603 31.50387 41.54245 41.54785 217.69735 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 O O N 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 H H H H H H -0.056005 -0.299769 -0.249312 -0.453940 0.287799 0.315163 0.469717 -0.532180 -0.340975 -0.440985 -0.847881 -0.813767 0.146517 -0.460613 0.371703 -0.312878 -0.372712 -0.203675 -0.180131 -0.123648 0.232292 0.301882 0.232407 0.375376 0.229728 0.237114 0.243628 0.230015 0.226076 0.228275 0.268392 0.247579 0.265905 0.261082 0.258508 0.259313 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 Cl O O N C C C C C C C C C C C C C C C C -0.056005 -0.299769 -0.249312 -0.078564 0.287799 0.315163 0.469717 -0.299888 -0.039094 -0.208578 -0.137411 -0.129401 0.146517 0.055359 0.371703 -0.046973 -0.111629 0.054832 0.079182 -0.123648 0.00000 2.47463348e-01 -3.48018125e-01 1.06455923e+00 2.37577225e+02 3.55275625e-01 1.88977408e+02 -1.54784238e+01 -1.16227155e+01 1.68818801e+02 -8.8796 0.0012 0.0013 0.0015 1.3116 5.9458 15.3735 20.4310 40.6261 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 15.0540 20.3546 40.6208 41.4860 58.9812 73.9079 85.8230 126.7761 167.1114 184.9002 196.8609 206.9461 211.6756 262.6894 288.5359 291.5449 324.7472 329.2115 364.4760 404.9304 415.0363 429.2597 444.7414 461.7838 499.7681 534.3240 542.8573 564.7461 576.7022 603.6520 624.4066 634.6983 695.6163 712.8269 727.8143 755.3776 768.2941 808.9317 823.3809 830.6462 845.3736 888.2220 904.8672 934.7102 944.0355 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