Gaussian 09 GINC-KIMIK2020 CBGUSER 000193867 EM64L-G09RevD.01 21-Oct-2017 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 275.6256999999998 0 1 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13018.inp" -scrdir="/scratch/" chk=000193867.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 000193867 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 35 16 16 14 14 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 1 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 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 1.0078250 3 0 0 2 2 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 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 12 13 13 15 15 15 16 16 17 17 18 19 19 19 20 20 20 12 14 19 14 10 11 23 11 28 29 7 8 9 21 11 14 12 13 10 22 15 16 17 24 25 26 27 18 30 18 31 32 20 33 34 35 36 37 1.7316 1.4051 1.4572 1.2095 1.4393 1.4143 1.0191 1.4112 1.0285 1.0106 1.5162 1.5229 1.5064 1.1296 1.3767 1.451 1.403 1.4033 1.3425 1.0881 1.4931 1.3967 1.3974 1.0908 1.1015 1.1001 1.0992 1.3972 1.0893 1.3987 1.0886 1.0882 1.5158 1.1063 1.1038 1.0959 1.0958 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 14 10 10 11 11 11 28 7 7 7 8 8 9 6 6 11 6 6 12 6 6 10 4 4 9 4 4 5 1 1 8 8 8 17 2 2 3 10 10 10 25 25 26 12 12 18 13 13 18 16 16 17 2 2 2 20 20 33 19 19 19 35 35 36 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 11 23 23 28 29 29 8 9 21 9 21 21 11 14 14 12 13 13 10 22 22 9 15 15 5 7 7 8 16 16 17 24 24 3 7 7 25 26 27 26 27 27 18 30 30 18 31 31 17 32 32 20 33 34 33 34 34 35 36 37 36 37 37 117.6897 118.9729 116.9107 118.5291 115.6714 117.8803 112.1659 112.1381 112.428 106.7917 107.7068 108.7457 108.945 121.1402 113.7013 125.144 120.918 121.6522 117.424 122.9923 115.128 121.8641 120.5788 114.2355 125.1812 114.3173 121.204 124.3841 120.0184 117.4846 122.4959 120.9368 119.3634 119.6993 118.9775 111.1659 129.8456 111.377 111.9598 112.1095 106.357 106.5977 108.1128 118.9232 120.4257 120.6509 120.3874 119.7402 119.8722 119.8263 119.9155 120.2582 109.5763 108.5858 101.489 112.3835 113.4077 110.7592 111.4832 111.9275 110.7904 108.0094 107.3143 107.0913 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 11 11 23 23 10 10 23 23 28 28 29 29 8 8 9 9 21 21 7 7 9 9 21 21 7 7 8 8 21 21 6 6 14 14 6 6 11 11 6 6 13 13 6 6 12 12 6 6 22 22 4 4 4 9 9 9 1 1 8 8 8 8 24 24 12 12 30 30 13 13 31 31 2 2 2 33 33 33 34 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 7 20 33 34 9 15 9 15 5 7 5 7 4 7 4 7 11 14 11 14 11 14 12 13 12 13 12 13 10 22 10 22 10 22 4 5 4 5 2 3 2 3 1 16 1 16 17 24 17 24 4 15 4 15 25 26 27 25 26 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 37 -4.6744 176.4164 -81.7666 41.3254 158.0649 -13.5487 167.189 -166.8342 13.9036 -162.0867 14.5235 -9.2333 167.3769 -169.947 13.5664 -33.2397 150.2737 110.0886 -71.229 -11.4543 167.2281 -130.8881 47.7943 156.4917 -24.4076 -79.2962 99.8046 38.6244 -142.2748 12.5811 -168.8344 -111.4557 67.1287 130.7523 -50.6632 -1.4593 174.7971 -179.9839 -3.7274 156.2928 -22.4643 -25.0863 156.1565 0.4691 -179.9229 -178.6685 0.9395 -179.9231 0.3401 -0.7922 179.471 -0.6189 178.558 -179.1099 0.067 174.3288 55.3873 -66.3226 -4.8941 -123.8355 114.4545 179.1458 -0.9757 -0.4715 179.4069 0.1981 -179.6716 179.934 0.0643 -0.1631 179.8115 179.9587 -0.0667 0.2955 -179.6791 -179.835 0.1905 -173.2333 -52.1287 67.325 65.9497 -172.9457 -53.492 -60.6328 60.4718 179.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11216 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00229 0.00541 0.00579 0.00814 0.00929 0.01132 0.01321 0.01386 0.01441 0.01476 0.01536 0.01653 0.01757 0.01880 0.02011 0.02060 0.02087 0.02107 0.02113 0.02119 0.02123 0.02129 0.02657 0.04190 0.05084 0.05288 0.05596 0.05654 0.05818 0.06121 0.06657 0.06865 0.07169 0.07344 0.11698 0.13808 0.15115 0.15543 0.15916 0.15978 0.15992 0.15999 0.16000 0.16001 0.16003 0.16006 0.16013 0.16024 0.16055 0.16105 0.17148 0.19619 0.21271 0.21970 0.22276 0.22908 0.23330 0.24011 0.24441 0.24943 0.24998 0.25152 0.25243 0.25640 0.27949 0.29778 0.30160 0.30589 0.30800 0.30819 0.31380 0.33018 0.33113 0.33270 0.33523 0.33581 0.33699 0.33788 0.34140 0.34189 0.34711 0.34863 0.34991 0.35031 0.35043 0.37157 0.37824 0.38804 0.40631 0.41714 0.42089 0.42517 0.44477 0.44565 0.44992 0.45315 0.45781 0.45925 0.46338 0.47819 0.54865 0.58195 0.91581 1.02447 RFO step: Lambda=-6.80608802D-08. 1 2 0.00080878 0.00000064 0.00000060 0.00000006 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 A61 A62 A63 A64 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 3.48077 2.73261 2.81326 2.38610 2.68867 2.63476 1.92703 2.61337 1.94405 1.92395 2.89447 2.92432 2.88264 2.09081 2.65484 2.73897 2.67121 2.68068 2.56989 2.06601 2.85490 2.66011 2.66708 2.07072 2.08051 2.09510 2.09287 2.67070 2.06734 2.67114 2.07046 2.06988 2.89555 2.08532 2.08502 2.09063 2.08696 2.08385 2.01834 2.13724 2.06942 2.07648 2.00843 2.10701 2.10174 1.97922 1.94710 1.88312 1.89765 1.85078 1.90226 2.10477 2.00397 2.17416 2.13563 2.11746 2.02948 2.13795 2.05649 2.08761 2.08558 2.00546 2.19192 2.01485 2.09092 2.17742 2.09003 2.03954 2.15361 2.12678 2.05809 2.09814 2.09390 1.99769 2.19147 1.92366 1.94482 1.94978 1.87726 1.88625 1.87938 2.07400 2.09699 2.11218 2.09515 2.09260 2.09542 2.08731 2.08845 2.10742 1.93821 1.88732 1.81795 1.93826 1.95650 1.92100 1.91894 1.93955 1.92540 1.88974 1.88853 1.90055 -0.05598 3.10167 -1.51391 0.61682 2.65996 -0.17247 2.94759 2.95911 -0.20401 -2.97787 0.16147 0.17377 -2.97007 3.10400 -0.03522 0.34318 -2.79603 1.81958 -1.34676 -0.33019 2.78666 -2.41915 0.69770 2.71130 -0.46943 -1.39517 1.70729 0.64802 -2.53271 0.32570 -2.86744 -1.86983 1.22022 2.40331 -0.78982 0.11021 -3.03385 -3.00410 0.13502 3.05622 -0.06828 -0.11124 3.04744 -0.02725 3.11416 -3.13156 0.00986 -3.11017 0.05120 -0.00545 -3.12726 -0.09387 3.07174 3.10015 -0.01743 3.12359 1.04079 -1.06228 -0.04105 -2.12384 2.05627 3.13288 -0.01253 -0.00854 3.12924 0.00000 -3.13583 3.12136 -0.01446 0.00248 3.13951 -3.13527 0.00177 0.00159 -3.13540 3.13741 0.00042 -3.08052 -0.98860 1.12117 1.10185 -3.08941 -0.97964 -1.05502 1.03691 -3.13650 -0.00005 0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00002 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00027 -0.00005 -0.00002 0.00001 -0.00008 0.00001 0.00005 0.00006 0.00004 0.00007 -0.00002 0.00007 -0.00003 0.00005 0.00004 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00008 0.00008 -0.00009 0.00001 0.00010 0.00003 -0.00012 0.00000 -0.00003 0.00003 0.00010 0.00002 -0.00011 0.00007 -0.00008 -0.00001 -0.00006 -0.00004 0.00010 0.00005 0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00001 0.00007 0.00011 -0.00018 0.00001 -0.00007 0.00006 -0.00001 -0.00004 0.00005 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00011 -0.00008 -0.00003 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00008 0.00002 0.00006 -0.00005 -0.00003 -0.00008 -0.00010 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00056 -0.00037 0.00022 0.00023 0.00018 0.00005 0.00003 0.00046 0.00044 -0.00027 -0.00010 -0.00069 -0.00052 0.00033 0.00015 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-0.00006 -0.00007 -0.00009 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00068 -0.00052 0.00023 0.00026 0.00024 0.00018 0.00010 0.00114 0.00106 -0.00023 -0.00029 -0.00120 -0.00125 0.00014 0.00019 -0.00044 -0.00038 0.00059 0.00023 0.00054 0.00018 0.00059 0.00024 -0.00011 -0.00015 -0.00008 -0.00012 -0.00010 -0.00015 -0.00065 -0.00060 -0.00061 -0.00056 -0.00065 -0.00060 -0.00011 -0.00016 0.00029 0.00023 -0.00062 -0.00045 -0.00100 -0.00082 0.00007 -0.00001 0.00012 0.00004 -0.00002 -0.00001 -0.00007 -0.00005 0.00032 0.00041 0.00026 0.00035 -0.00171 -0.00176 -0.00172 -0.00180 -0.00185 -0.00181 -0.00007 -0.00004 0.00001 0.00004 0.00005 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00023 -0.00027 -0.00020 -0.00032 -0.00035 -0.00028 -0.00015 -0.00019 -0.00012 3.48043 2.73303 2.81318 2.38610 2.68865 2.63470 1.92705 2.61333 1.94408 1.92398 2.89454 2.92429 2.88264 2.09081 2.65494 2.73890 2.67127 2.68066 2.56989 2.06603 2.85493 2.66016 2.66707 2.07073 2.08050 2.09509 2.09289 2.67067 2.06736 2.67115 2.07046 2.06989 2.89560 2.08532 2.08503 2.09065 2.08697 2.08384 2.01822 2.13732 2.06935 2.07648 2.00848 2.10706 2.10184 1.97914 1.94714 1.88314 1.89772 1.85081 1.90219 2.10482 2.00389 2.17417 2.13558 2.11741 2.02958 2.13802 2.05650 2.08752 2.08558 2.00543 2.19194 2.01485 2.09089 2.17745 2.09011 2.03964 2.15343 2.12680 2.05802 2.09820 2.09379 1.99766 2.19161 1.92366 1.94479 1.94975 1.87731 1.88625 1.87938 2.07410 2.09693 2.11215 2.09509 2.09263 2.09545 2.08733 2.08841 2.10743 1.93828 1.88737 1.81800 1.93823 1.95644 1.92093 1.91885 1.93957 1.92541 1.88975 1.88854 1.90059 -0.05666 3.10114 -1.51368 0.61708 2.66020 -0.17229 2.94769 2.96025 -0.20295 -2.97811 0.16118 0.17257 -2.97132 3.10413 -0.03503 0.34275 -2.79641 1.82016 -1.34653 -0.32965 2.78684 -2.41856 0.69793 2.71119 -0.46959 -1.39524 1.70716 0.64792 -2.53286 0.32504 -2.86804 -1.87044 1.21966 2.40266 -0.79042 0.11011 -3.03401 -3.00381 0.13525 3.05560 -0.06873 -0.11224 3.04662 -0.02718 3.11415 -3.13144 0.00990 -3.11020 0.05119 -0.00552 -3.12732 -0.09355 3.07214 3.10041 -0.01708 3.12187 1.03903 -1.06400 -0.04285 -2.12569 2.05446 3.13281 -0.01257 -0.00853 3.12928 0.00005 -3.13579 3.12140 -0.01444 0.00244 3.13951 -3.13533 0.00173 0.00159 -3.13542 3.13742 0.00041 -3.08076 -0.98886 1.12098 1.10153 -3.08976 -0.97992 -1.05517 1.03672 -3.13662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000015 0.004325 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059409e-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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 12 13 13 15 15 15 16 16 17 17 18 19 19 19 20 20 20 12 14 19 14 10 11 23 11 28 29 7 8 9 21 11 14 12 13 10 22 15 16 17 24 25 26 27 18 30 18 31 32 20 33 34 35 36 37 1.8419 1.446 1.4887 1.2627 1.4228 1.3943 1.0197 1.3829 1.0287 1.0181 1.5317 1.5475 1.5254 1.1064 1.4049 1.4494 1.4135 1.4186 1.3599 1.0933 1.5107 1.4077 1.4114 1.0958 1.101 1.1087 1.1075 1.4133 1.094 1.4135 1.0956 1.0953 1.5323 1.1035 1.1033 1.1063 1.1044 1.1027 -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 = 0.0001|-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 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 A62 A63 A64 14 10 10 11 11 11 28 7 7 7 8 8 9 6 6 11 6 6 12 6 6 10 4 4 9 4 4 5 1 1 8 8 8 17 2 2 3 10 10 10 25 25 26 12 12 18 13 13 18 16 16 17 2 2 2 20 20 33 19 19 19 35 35 36 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 11 23 23 28 29 29 8 9 21 9 21 21 11 14 14 12 13 13 10 22 22 9 15 15 5 7 7 8 16 16 17 24 24 3 7 7 25 26 27 26 27 27 18 30 30 18 31 31 17 32 32 20 33 34 33 34 34 35 36 37 36 37 37 115.6421 122.455 118.5688 118.9737 115.0748 120.723 120.4207 113.401 111.5608 107.8951 108.7274 106.0418 108.9913 120.5943 114.8188 124.5703 122.3623 121.3218 116.2806 122.4954 117.828 119.6112 119.4947 114.9046 125.5878 115.4421 119.8006 124.7571 119.7501 116.8572 123.3927 121.8558 117.9201 120.2144 119.9715 114.4595 125.5619 110.2177 111.4302 111.714 107.5588 108.0739 107.6808 118.8314 120.1489 121.0193 120.0431 119.8972 120.0589 119.5943 119.6592 120.746 111.0512 108.1354 104.1606 111.0544 112.0994 110.0651 109.9471 111.1281 110.3172 108.2741 108.205 108.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 11 11 23 23 10 10 23 23 28 28 29 29 8 8 9 9 21 21 7 7 9 9 21 21 7 7 8 8 21 21 6 6 14 14 6 6 11 11 6 6 13 13 6 6 12 12 6 6 22 22 4 4 4 9 9 9 1 1 8 8 8 8 24 24 12 12 30 30 13 13 31 31 2 2 2 33 33 33 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 14 14 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 7 20 33 34 9 15 9 15 5 7 5 7 4 7 4 7 11 14 11 14 11 14 12 13 12 13 12 13 10 22 10 22 10 22 4 5 4 5 2 3 2 3 1 16 1 16 17 24 17 24 4 15 4 15 25 26 27 25 26 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 -3.2071 177.7125 -86.7407 35.3412 152.4046 -9.8818 168.8847 169.5447 -11.6888 -170.6196 9.2515 9.9561 -170.1727 177.8458 -2.0181 19.6629 -160.2009 104.254 -77.1639 -18.9184 159.6637 -138.607 39.9751 155.3459 -26.8965 -79.9373 97.8203 37.1288 -145.1136 18.661 -164.2922 -107.1332 69.9137 137.6998 -45.2533 6.3148 -173.8268 -172.1222 7.7361 175.1085 -3.9122 -6.3738 174.6055 -1.5615 178.4283 -179.4251 0.5647 -178.1999 2.9335 -0.3123 -179.1789 -5.3782 175.9975 177.6258 -0.9985 178.9685 59.633 -60.8643 -2.3517 -121.6872 117.8155 179.5007 -0.7179 -0.4894 179.292 -0.0002 -179.6697 178.8409 -0.8286 0.1419 179.8809 -179.6375 0.1016 0.0911 -179.6451 179.7602 0.024 -176.5011 -56.6425 64.2385 63.1313 -177.0101 -56.1291 -60.448 59.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268301 0.000000 4.651643 2.254775 0.000000 5.671192 4.201774 4.825728 0.000000 6.901910 2.662653 4.163826 2.373938 0.000000 3.057868 3.683669 2.906343 2.895079 3.846962 0.000000 4.501657 2.356280 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7.322020 5.981131 3.316825 8.536659 8.082376 6.870666 7.876806 1.103347 2.199377 5.913219 7.938429 6.612180 5.328738 9.278077 8.904655 8.723601 3.146912 4.858597 8.996368 6.986543 8.675329 1.808464 0.000000 8.561214 3.445484 4.115288 7.428774 5.731526 6.618641 5.535859 7.331845 7.819582 8.173204 6.101369 8.200358 7.527217 4.225253 9.545520 9.117394 8.508776 9.257598 2.174482 1.106316 6.330845 8.603120 8.017912 7.099520 10.152251 10.155474 9.589860 4.812290 6.360474 9.870183 8.861419 10.109749 2.547976 2.546067 0.000000 8.343189 2.737548 4.057726 6.165679 4.408513 5.945377 4.686414 6.919216 6.906627 7.021816 4.925202 7.973199 7.134604 3.687422 8.282461 9.039837 8.298608 9.184667 2.188005 1.104373 5.809842 7.766152 6.645856 6.558013 8.979236 8.882563 8.193311 3.581438 4.876183 9.884215 8.662425 10.130041 3.107159 2.556460 1.791588 0.000000 7.047119 2.784380 2.883086 6.206877 4.944587 5.168577 4.256456 6.070005 6.295781 6.750710 4.978138 6.894627 6.529766 3.054472 8.104256 7.964604 7.646682 8.302907 2.176505 1.102724 4.753198 6.999854 6.914706 6.215195 8.616897 8.819354 8.152840 4.222766 5.636386 8.689963 8.178454 9.246557 2.507249 3.107859 1.789472 1.795641 0.000000 0.3649082 0.2299392 0.1844553 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= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11156 LenP2D= 35398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.18053921306 -1300.16869723974 0.011841973319 -1300.45053335334 -0.281836113597 -1299.45609244281 0.994440910525 -1300.52525605617 -1.069163613356 -1300.61525074842 -0.089994692255 -1300.61817363638 -0.002922887958 -1300.61849362475 -0.000319988370 -1300.61863334858 -0.000139723832 -1300.61864355406 -0.000010205476 -1300.61886366503 -0.000220110966 -1300.61886408063 -0.000000415605 -1300.61886422821 -0.000000147580 -1300.61886473552 -0.000000507305 -1300.61886479760 -0.000000062080 -1300.61886480023 -0.000000002632 -1300.61886480035 -0.000000000120 -1300.61886480036 -0.000000000012 -1300.61886480034 0.000000000015 -1300.61886480 19 1.296090287816e+03 -6.460041133051e+03 2.160163864794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21749788e+00 4.07513135e-01 1.93998598e+00 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 17 8 8 7 7 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 1 0.013797730 -0.001423551 -0.044894548 0.010597132 0.003017612 0.021586127 -0.042547761 -0.005908644 -0.063246660 -0.010815401 0.000781588 -0.013515311 -0.005403621 -0.005500757 -0.002115834 -0.000173532 0.011077397 -0.013490055 -0.003314317 -0.008536658 -0.011343025 -0.001305534 0.004832797 -0.003443890 -0.006809512 -0.000371995 -0.011104588 0.007091337 0.005318583 0.016274445 0.013499738 0.012361410 0.020294113 -0.010373473 -0.001413967 0.026501123 0.001799782 0.003194743 0.005537166 0.040225104 0.000749037 0.047574207 0.006242113 -0.008948373 -0.003037118 -0.003576663 -0.005312591 -0.002657451 -0.002617234 -0.000129186 0.009922480 -0.006858195 -0.006120594 0.003388391 -0.006823302 -0.000651329 0.005487357 -0.000842821 0.005871517 -0.008780113 0.000376976 -0.007384778 0.010316160 0.005505715 -0.002896395 -0.000714782 0.000637552 0.002581881 0.000339295 0.001543871 0.002771604 0.000507520 -0.002008373 0.000480198 -0.001186696 0.000972925 -0.000368553 0.005277666 0.004322591 0.004413837 0.000176513 -0.001337506 -0.005374379 -0.006998462 0.011016323 -0.003047208 0.006867039 -0.000802864 -0.002014305 -0.002887111 -0.001633724 -0.000145391 0.004671818 -0.003485659 -0.003421971 0.001009483 -0.000219153 0.002986382 0.000900370 -0.005165524 0.004270750 -0.001890928 -0.004919460 0.004333486 0.001136980 0.004219201 0.001664369 0.004929358 -0.000814458 -0.001736567 -0.001391040 0.063246660 0.012334546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.64228945662 -1300.64229570204 -0.000006245419 -1300.64229557338 0.000000128656 -1300.64229572350 -0.000000150115 -1300.64229572892 -0.000000005420 -1300.64229573010 -0.000000001185 -1300.64229573020 -0.000000000098 -1300.64229573022 -0.000000000024 -1300.64229573 8 1.295161765008e+03 -6.403374665347e+03 2.132539017792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688617 -18.784675 -18.727277 -14.041925 -14.016397 -9.999915 -9.998106 -9.952059 -9.947164 -9.944096 -9.914103 -9.910950 -9.907331 -9.907086 -9.904761 -9.901620 -9.899342 -9.897065 -9.890537 -9.884049 -9.167636 -6.993072 -6.979863 -6.979518 -0.972625 -0.907702 -0.898451 -0.829779 -0.797028 -0.745964 -0.736168 -0.711681 -0.688962 -0.671387 -0.656138 -0.641254 -0.598353 -0.592680 -0.562335 -0.540141 -0.528540 -0.517906 -0.506536 -0.471060 -0.464338 -0.450236 -0.443742 -0.422616 -0.409628 -0.403259 -0.396928 -0.396193 -0.385384 -0.381724 -0.373921 -0.369161 -0.365781 -0.357632 -0.351896 -0.344576 -0.338382 -0.327631 -0.320274 -0.316429 -0.310176 -0.304221 -0.297427 -0.281767 -0.275076 -0.268093 -0.255428 -0.235213 -0.218550 -0.207799 -0.205873 -0.191692 -0.166109 -0.050375 -0.034424 -0.028828 -0.005392 0.011275 0.032364 0.061014 0.061779 0.073854 0.092266 0.098081 0.103226 0.110866 0.122138 0.123120 0.130074 0.137661 0.141526 0.148550 0.150707 0.150930 0.163601 0.165693 0.166511 0.170548 0.177613 0.193857 0.197651 0.202340 0.206233 0.210232 0.212703 0.220518 0.227553 0.235342 0.243660 0.245490 0.254678 0.266487 0.267800 0.270461 0.272947 0.281427 0.283815 0.296140 0.303361 0.306794 0.316750 0.321553 0.337233 0.345548 0.347563 0.357072 0.360512 0.369401 0.373183 0.377892 0.380375 0.388555 0.393934 0.401224 0.403482 0.415996 0.416496 0.424475 0.428937 0.434861 0.450400 0.459105 0.460641 0.479945 0.489463 0.498513 0.506379 0.517640 0.529327 0.537772 0.542697 0.550920 0.557661 0.568042 0.582713 0.588641 0.594419 0.619998 0.633219 0.644244 0.651480 0.674862 0.694044 0.706195 0.710969 0.716894 0.735617 0.745680 0.764937 0.783007 0.800720 0.813037 0.834549 0.845900 0.865840 0.882766 0.887841 0.892957 0.919895 0.926567 0.932352 0.943016 0.951758 0.975672 0.996356 1.020441 1.034659 1.037435 1.053491 1.059017 1.066619 1.077370 1.089390 1.093370 1.102652 1.113295 1.120213 1.141235 1.168386 1.170376 1.196921 1.210363 1.227467 1.258103 1.283104 1.291678 1.329942 1.344975 1.392308 1.421524 1.499322 1.549649 1.737114 1.777271 5.906024 5.929286 5.955202 8.872488 22.289701 22.408344 22.451209 22.504071 22.549737 22.581046 22.606468 22.617303 22.625525 22.669765 22.681737 22.711128 22.731159 22.750548 22.796199 31.456707 31.533087 41.538717 41.593962 217.779450 137.016862 29.116682 29.117124 22.044953 22.045677 15.956290 15.957323 15.955444 15.957568 15.959975 15.954471 15.957274 15.954727 15.955957 15.956103 15.955760 15.954314 15.953846 15.954721 15.956901 21.398169 20.479570 20.497252 20.497226 2.451188 1.883052 2.752723 1.948570 1.835476 2.319810 1.558291 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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 37 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|37 H 1S|2S 0.74383 1.22403 0.97469 1.00998 1.08626 0.93093 1.80148 1.80273 1.78338 0.22769 0.22752 0.22896 0.90356 0.92068 0.67490 0.95826 0.97065 0.61225 1.13237 0.85938 0.93889 0.91144 1.16140 1.07139 1.18729 0.40316 0.29955 0.41546 1.13251 0.85918 0.97157 0.86299 1.09141 1.21512 1.07426 0.30518 0.43297 0.32531 1.15905 0.83124 0.81728 0.74180 1.02916 1.07907 1.03428 0.21574 0.28889 0.23376 1.15908 0.83129 0.81893 0.76194 1.02488 1.04976 1.07550 0.24108 0.33664 0.36815 1.17425 0.81401 0.71632 0.70720 0.86544 0.85539 0.92898 0.01988 0.03797 0.20740 1.17413 0.81408 0.72480 0.42926 0.88162 0.88825 0.89147 0.03765 0.04542 0.08022 1.17444 0.81381 0.75943 0.37375 0.81841 0.84836 0.90115 0.03563 -0.04134 -0.29964 1.17434 0.81410 0.74105 0.52504 0.86711 0.85397 0.89472 0.03980 0.24987 0.18670 1.17441 0.81415 0.76266 0.28440 0.91940 0.81332 0.82313 -0.03986 0.06298 0.02087 1.17443 0.81397 0.76939 0.27577 0.87484 0.80554 0.85289 0.12646 0.05893 0.06894 1.17450 0.81381 0.74178 0.74961 0.87423 0.91194 0.74152 0.18164 0.15897 -0.00874 1.17438 0.81398 0.75355 0.55469 0.82679 0.87049 0.91602 0.16378 0.14901 0.13438 1.17461 0.81374 0.79435 0.27541 0.87267 0.79570 0.78043 0.12692 0.08763 0.11456 1.17418 0.81433 0.72295 0.72874 0.88058 0.92077 0.93435 0.16504 0.21819 0.25216 1.17438 0.81407 0.75409 0.51746 0.82610 0.86008 0.92983 0.15266 0.14084 0.07534 1.17440 0.81414 0.75423 0.52210 0.82267 0.85283 0.93273 0.14824 0.08807 0.13343 1.17442 0.81417 0.75481 0.53524 0.83320 0.86867 0.90249 0.20424 0.16803 -0.01837 1.17444 0.81420 0.74942 0.59709 0.81007 0.81226 0.94847 0.12465 0.06624 0.15276 1.17424 0.81439 0.72835 0.67069 0.91680 0.88772 0.91015 0.20400 0.16034 0.19687 0.50709 0.21079 0.51303 0.24211 0.49855 0.20874 0.51412 0.23765 0.50883 0.23641 0.50720 0.26832 0.50707 0.26223 0.46549 0.14849 0.49631 0.21288 0.51232 0.23697 0.51599 0.25980 0.51550 0.25494 0.50907 0.24693 0.51708 0.27464 0.50757 0.28052 0.50971 0.27715 0.50796 0.23598 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 37 Cl O O N N 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 H -0.081790 -0.380322 -0.270507 -0.430264 -0.667237 -0.326828 0.033099 0.615999 -0.346692 0.364537 0.178840 -0.339258 -0.357068 0.163982 -0.811285 -0.244860 -0.242853 -0.236889 -0.249618 -0.663537 0.282112 0.244853 0.292708 0.248228 0.254759 0.224488 0.230702 0.386018 0.290813 0.250706 0.224213 0.229555 0.244005 0.208279 0.211911 0.213139 0.256059 0.00000 1.76681289e+00 5.26944792e-01 2.04087186e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4908 1.3394 5.1874 6.9907 -108.6032 -111.3939 -121.3241 2.6007 3.0018 4.9493 5.1705 2.3799 -7.5504 2.6007 3.0018 4.9493 104.2469 136.6047 40.5824 -21.8789 21.3122 43.9615 36.7901 46.0449 27.5431 9.3554 -2475.4100 -4229.7254 -1484.2811 -34.7396 -73.4087 7.0452 -381.9311 -129.1048 -458.8502 -1010.1456 -618.4012 -956.5457 -106.0422 -57.5068 23.4549 0 -1300.6422957 9.597E-9 2.764E-5 3.8441488,1.7693687,-5.6135175,1.9335668,2.2317762,3.6796555 C01 [X(C15H17Cl1N2O2)] 1.7668129 0.5269448 2.0408719 @ -0.000006559 -0.000010393 0.000053867 -0.000049721 0.000098675 0.000093619 -0.000022451 0.000016495 -0.000002584 -0.000025566 -0.000008530 -0.000003830 0.000012090 -0.000017263 0.000011799 0.000013639 -0.000021468 -0.000011508 -0.000060361 0.000026006 -0.000009518 -0.000008659 0.000012763 0.000033161 -0.000019796 0.000016117 -0.000006051 0.000003102 0.000006486 0.000011670 0.000034294 0.000026860 0.000046148 0.000017208 0.000002179 -0.000094792 0.000002802 -0.000009866 -0.000001882 0.000058853 -0.000132975 -0.000111523 0.000013942 -0.000009284 0.000001067 0.000000637 0.000000326 0.000026173 0.000000171 0.000000959 0.000006215 0.000004134 0.000001360 -0.000004067 0.000012202 -0.000029638 -0.000004590 0.000012591 0.000011060 -0.000019922 0.000005221 0.000000802 0.000000512 0.000008641 -0.000008622 0.000006181 0.000010424 0.000014691 0.000002937 0.000002514 0.000004601 -0.000003229 -0.000001991 0.000002841 0.000006987 -0.000000383 0.000010424 0.000005716 -0.000000027 0.000003764 0.000001715 -0.000003411 -0.000001582 -0.000013291 0.000009280 -0.000004880 -0.000007117 0.000003855 -0.000004628 -0.000000457 0.000000260 0.000001000 -0.000001056 0.000002664 -0.000002879 -0.000001633 -0.000003796 0.000003760 -0.000000266 -0.000006416 0.000006419 -0.000004991 -0.000008543 -0.000002918 -0.000003169 -0.000007187 -0.000001072 -0.000001443 -0.000003656 -0.000001591 -0.000000846 275.6256999999998 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000193867 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000193867-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 000193867 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 35 16 16 14 14 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 1 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 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 1.0078250 3 0 0 2 2 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 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 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| 0.000241 0.000066 0.075081 0.025160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.0315882199 242 560 242 77 77 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 37 37 37 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 0 275.6256999999998 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492413 0.000000 4.577908 2.347266 0.000000 5.791078 4.244824 4.827763 0.000000 7.018599 2.624533 4.282707 2.348005 0.000000 3.169604 3.814906 2.851059 2.882772 3.853026 0.000000 4.615942 2.434621 2.413259 2.421689 2.470110 1.531689 0.000000 2.823977 4.496041 3.325856 3.832121 4.719386 1.547482 2.573624 0.000000 3.533595 4.948535 4.301883 2.403948 4.221337 1.525426 2.527895 2.497483 0.000000 4.873126 5.122275 5.081565 1.422781 3.678613 2.530865 2.862693 3.468745 1.359929 0.000000 5.715846 2.853048 3.693920 1.394254 1.382935 2.551499 1.404881 3.537271 2.847816 2.469276 0.000000 1.841945 5.690709 4.090586 5.075825 6.115950 2.595101 3.864552 1.413544 3.273474 4.436601 4.899165 0.000000 4.120540 4.470839 3.846440 3.982696 4.531139 2.586371 2.962598 1.418557 3.425022 3.987983 3.611060 2.405427 0.000000 5.050556 1.446037 1.262671 3.778431 3.020338 2.512080 1.449400 3.241250 3.812719 4.293674 2.526903 4.354617 3.545210 0.000000 5.791091 6.542023 6.570642 2.473252 4.788697 3.958980 4.360333 4.756943 2.554018 1.510747 3.782290 5.529234 5.230515 5.785247 0.000000 2.777957 6.646802 5.094395 6.156917 7.120121 3.906558 5.027567 2.483933 4.529452 5.571800 5.992280 1.407672 2.818064 5.415422 6.560565 0.000000 4.631378 5.618861 4.894997 5.271642 5.789618 3.893704 4.356513 2.473373 4.634846 5.209412 4.972596 2.790172 1.411357 4.775379 6.300527 2.443042 0.000000 4.103196 6.612807 5.439032 6.235570 6.976953 4.414899 5.223414 2.867782 5.091718 5.896687 6.018894 2.428501 2.446934 5.588917 6.899785 1.413272 1.413506 0.000000 7.281927 1.488714 2.733210 5.726485 4.007297 4.995633 3.783989 5.542778 6.255327 6.553062 4.337863 6.569376 5.520080 2.484043 7.986334 7.426201 6.500891 7.393247 0.000000 7.776238 2.490547 3.340058 6.337265 4.708259 5.632601 4.497833 6.447985 6.775457 7.083413 5.025924 7.396055 6.681986 3.260964 8.444803 8.391357 7.760035 8.554068 1.532258 0.000000 2.704198 4.031550 2.529345 3.772574 4.558066 1.106412 2.147484 2.136613 2.156280 3.321008 3.342502 2.709829 3.380037 2.620487 4.650936 4.090023 4.563796 4.850078 4.987954 5.404048 0.000000 3.035353 5.910794 4.957474 3.398898 5.306796 2.253720 3.516937 2.919523 1.093286 2.124609 3.936567 3.223775 4.021156 4.678110 2.793254 4.437456 5.048508 5.224405 7.142923 7.587734 2.518976 0.000000 6.743175 4.843316 5.728415 1.019741 2.514512 3.887169 3.333903 4.722023 3.308243 2.109935 2.088363 5.966794 4.684852 4.606052 2.600290 6.963069 5.878041 6.920684 6.318173 6.936831 4.792274 4.219127 0.000000 4.983431 3.840489 3.822478 3.407000 3.613672 2.759471 2.568954 2.160723 3.552472 3.788235 2.901321 3.396888 1.095779 3.199573 5.063894 3.913720 2.179268 3.441230 4.998834 6.221450 3.686358 4.372323 3.996546 0.000000 5.401107 7.242572 6.943328 3.405969 5.734138 4.203561 4.930536 4.887446 2.683982 2.155012 4.607822 5.390387 5.538854 6.322054 1.100956 6.385829 6.506996 6.888685 8.644069 9.065378 4.746374 2.467143 3.669619 5.580730 0.000000 6.438350 6.984062 7.188398 2.776492 5.007833 4.577534 4.883381 5.127229 3.288817 2.176109 4.147801 5.930469 5.331897 6.329388 1.108677 6.794150 6.262817 6.939453 8.462586 9.058136 5.413134 3.581783 2.589470 5.094187 1.782623 0.000000 6.565746 6.767034 6.988843 2.789198 4.879771 4.602281 4.788074 5.613009 3.270798 2.178753 4.060061 6.440748 6.118717 6.145597 1.107501 7.550915 7.268844 7.918745 8.187564 8.485732 5.186860 3.538986 2.730115 5.848430 1.787520 1.789289 0.000000 7.229943 1.813004 3.855487 3.262557 1.028747 4.146515 2.629519 4.943282 4.815896 4.494962 2.043699 6.314195 4.722975 2.640526 5.711896 7.284672 5.932987 7.117182 3.069121 3.839437 4.704916 5.890668 3.534339 3.816584 6.604355 5.983536 5.816418 0.000000 7.804663 3.515587 5.248601 2.556573 1.018112 4.641756 3.363149 5.566338 4.746381 3.949191 2.094684 6.955606 5.371062 3.992081 4.790741 7.968137 6.604094 7.811620 4.804972 5.357409 5.359247 5.801140 2.339741 4.433133 5.820368 4.924611 4.701452 1.776385 0.000000 2.875133 7.596252 5.864975 7.115924 8.159113 4.768765 5.985821 3.464292 5.298425 6.409462 6.996125 2.173766 3.911843 6.321567 7.299831 1.093990 3.442453 2.188070 8.296896 9.189703 4.785050 5.019337 7.935550 5.007416 6.989232 7.566470 8.290641 8.316470 9.005478 0.000000 5.727009 5.949296 5.565806 5.723097 6.010823 4.761590 4.974185 3.459211 5.469405 5.852717 5.401020 3.885774 2.175750 5.336590 6.889901 3.437599 1.095641 2.179422 6.785393 8.154416 5.506917 5.969537 6.188484 2.508950 7.194850 6.709026 7.839939 6.123437 6.772315 4.353281 0.000000 4.952395 7.553377 6.400824 7.246377 7.946439 5.510216 6.286918 3.963092 6.148217 6.916097 7.046786 3.422400 3.444101 6.594513 7.844710 2.174655 2.186505 1.095335 8.254047 9.463252 5.923459 6.229903 7.878808 4.353108 7.799940 7.804925 8.889276 8.064786 8.768711 2.519091 2.522283 0.000000 6.844777 2.111083 2.359204 6.171522 4.710315 4.948058 3.983419 5.252073 6.351880 6.842997 4.805993 6.113007 5.240862 2.571075 8.329600 6.850855 6.072162 6.830273 1.103501 2.186418 4.844213 7.154751 6.857373 4.898930 8.891591 8.812115 8.648203 3.850147 5.603135 7.656280 6.389553 7.632172 0.000000 8.196356 2.058475 3.719006 6.157883 4.163195 5.780148 4.464026 6.228490 6.988617 7.141912 4.775921 7.322020 5.981131 3.316825 8.536659 8.082376 6.870666 7.876805 1.103348 2.199378 5.913219 7.938429 6.612180 5.328737 9.278077 8.904655 8.723601 3.146912 4.858597 8.996368 6.986543 8.675329 1.808464 0.000000 8.561215 3.445484 4.115289 7.428774 5.731526 6.618641 5.535859 7.331845 7.819582 8.173204 6.101368 8.200357 7.527218 4.225253 9.545520 9.117394 8.508776 9.257598 2.174482 1.106317 6.330845 8.603120 8.017913 7.099520 10.152251 10.155474 9.589861 4.812290 6.360474 9.870183 8.861419 10.109749 2.547976 2.546067 0.000000 8.343190 2.737548 4.057727 6.165679 4.408514 5.945377 4.686414 6.919215 6.906627 7.021815 4.925202 7.973198 7.134605 3.687421 8.282461 9.039837 8.298608 9.184667 2.188005 1.104373 5.809842 7.766152 6.645856 6.558013 8.979236 8.882563 8.193311 3.581438 4.876182 9.884215 8.662425 10.130041 3.107159 2.556461 1.791588 0.000000 7.047120 2.784381 2.883087 6.206877 4.944588 5.168577 4.256457 6.070005 6.295782 6.750711 4.978139 6.894627 6.529767 3.054472 8.104256 7.964604 7.646683 8.302908 2.176505 1.102724 4.753199 6.999854 6.914707 6.215196 8.616898 8.819354 8.152841 4.222767 5.636387 8.689963 8.178454 9.246557 2.507250 3.107860 1.789472 1.795642 0.000000 C15H17ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:20,15,19,17,18,13,16,9,10,8,6,12,7,11,14,1,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37ClOO1NNCC3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s9;s4s5s7;s1s8;s8;s2s3s7;s10;s12;s13;s16s17;s2;s19;s6;s9;s4;s13;s15;s15;s15;s5;s5;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3649082 0.2299392 0.1844553 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= 12561 NPrTT= 63305 LenC2= 11156 LenP2D= 35398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.22151495341 -1300.11413528619 0.107379667219 -1300.41541117487 -0.301275888678 -1300.40943241878 0.005978756087 -1300.58910223097 -0.179669812194 -1300.63909290530 -0.049990674325 -1300.64129564659 -0.002202741292 -1300.64204594222 -0.000750295631 -1300.64211865291 -0.000072710685 -1300.64212826436 -0.000009611452 -1300.64224504356 -0.000116779203 -1300.64224423819 0.000000805375 -1300.64224569151 -0.000001453321 -1300.64224585979 -0.000000168278 -1300.64224590190 -0.000000042116 -1300.64224590486 -0.000000002951 -1300.64224590516 -0.000000000304 -1300.64224590531 -0.000000000154 -1300.64224590530 0.000000000018 -1300.64224591 19 1.295161909048e+03 -6.403374745361e+03 2.132539002188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468239. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.96D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.39D+02 1.78D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.16D-01 5.60D-02. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.89D-04 1.24D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.15D-08 2.10D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 6.30D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.58D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.307 -13.498 202.202 -13.448 3.123 171.402 342.113 -64.583 380.928 -60.821 47.241 351.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3340.200S 2017-10-21T22:56:24.000+02:00 -100.68861 -18.78467 -18.72728 -14.04192 -14.01639 -9.99991 -9.99809 -9.95206 -9.94717 -9.94409 -9.91411 -9.91095 -9.90733 -9.90709 -9.90476 -9.90162 -9.89935 -9.89705 -9.89055 -9.88405 -9.16763 -6.99307 -6.97986 -6.97952 -0.97263 -0.90770 -0.89846 -0.82977 -0.79703 -0.74596 -0.73617 -0.71168 -0.68896 -0.67139 -0.65614 -0.64125 -0.59835 -0.59268 -0.56234 -0.54014 -0.52854 -0.51790 -0.50653 -0.47106 -0.46434 -0.45024 -0.44374 -0.42262 -0.40963 -0.40326 -0.39693 -0.39619 -0.38538 -0.38173 -0.37392 -0.36916 -0.36578 -0.35763 -0.35189 -0.34458 -0.33838 -0.32763 -0.32027 -0.31643 -0.31018 -0.30422 -0.29743 -0.28177 -0.27507 -0.26809 -0.25542 -0.23522 -0.21855 -0.20780 -0.20587 -0.19169 -0.16611 -0.05037 -0.03442 -0.02883 -0.00539 0.01128 0.03237 0.06103 0.06178 0.07386 0.09227 0.09809 0.10323 0.11087 0.12215 0.12311 0.13007 0.13766 0.14152 0.14855 0.15071 0.15094 0.16360 0.16571 0.16652 0.17054 0.17761 0.19386 0.19766 0.20236 0.20624 0.21024 0.21271 0.22052 0.22757 0.23536 0.24366 0.24550 0.25468 0.26648 0.26780 0.27047 0.27293 0.28142 0.28381 0.29615 0.30335 0.30680 0.31677 0.32158 0.33726 0.34556 0.34757 0.35709 0.36050 0.36942 0.37320 0.37791 0.38036 0.38858 0.39392 0.40121 0.40349 0.41600 0.41649 0.42446 0.42895 0.43488 0.45042 0.45911 0.46062 0.47997 0.48947 0.49850 0.50637 0.51767 0.52932 0.53779 0.54271 0.55093 0.55766 0.56805 0.58273 0.58867 0.59440 0.62000 0.63321 0.64421 0.65152 0.67485 0.69406 0.70620 0.71101 0.71691 0.73560 0.74570 0.76494 0.78300 0.80075 0.81303 0.83458 0.84592 0.86584 0.88276 0.88785 0.89295 0.91988 0.92656 0.93236 0.94302 0.95176 0.97568 0.99635 1.02045 1.03465 1.03744 1.05349 1.05902 1.06663 1.07739 1.08938 1.09336 1.10266 1.11330 1.12022 1.14125 1.16839 1.17038 1.19692 1.21034 1.22744 1.25812 1.28309 1.29169 1.32994 1.34498 1.39231 1.42153 1.49934 1.54970 1.73710 1.77726 5.90602 5.92929 5.95520 8.87249 22.28970 22.40834 22.45121 22.50406 22.54973 22.58104 22.60648 22.61730 22.62552 22.66976 22.68174 22.71113 22.73115 22.75055 22.79619 31.45671 31.53309 41.53872 41.59396 217.77945 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 37 Cl O O N N 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 H -0.081800 -0.380301 -0.270533 -0.430305 -0.667258 -0.326893 0.033369 0.615897 -0.346583 0.364484 0.178871 -0.339122 -0.357039 0.163793 -0.811304 -0.244927 -0.242879 -0.236803 -0.249450 -0.663619 0.282158 0.244842 0.292696 0.248128 0.254763 0.224498 0.230708 0.385977 0.290805 0.250708 0.224230 0.229523 0.243985 0.208245 0.211923 0.213151 0.256062 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 N C C C C C C C C C C C C C C C -0.081800 -0.380301 -0.270533 -0.137609 0.009524 -0.044735 0.033369 0.615897 -0.101741 0.364484 0.178871 -0.339122 -0.108911 0.163793 -0.101335 0.005781 -0.018649 -0.007280 0.202781 0.017517 0.00000 -1.19871986e+00 2.04684924e+00 1.39202254e+00 2.11306884e+02 -1.34981277e+01 2.02201620e+02 -1.34482853e+01 3.12272023e+00 1.71402162e+02 -6.9893 0.0006 0.0018 0.0025 4.5164 7.6548 26.7413 32.3344 44.1049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7103 32.3007 44.0783 57.1729 64.6645 99.7979 102.9849 131.0445 134.2016 151.9407 170.2010 178.2460 220.8454 227.0186 276.2851 278.8433 295.3029 309.1975 327.4796 344.6086 387.6743 390.9178 398.0323 430.3410 447.7998 457.3529 510.4714 527.1874 534.7655 567.4638 599.1996 611.8652 649.0571 669.5897 696.1521 706.3347 727.9299 741.6263 755.7924 772.6845 792.4954 806.2329 830.1541 848.3614 871.3044 942.1301 946.4209 958.1490 969.9486 983.8263 1009.2792 1024.3974 1036.7297 1050.8578 1065.9008 1094.7783 1101.9055 1119.6890 1149.4224 1165.7214 1170.9313 1177.5042 1217.6988 1245.9210 1258.4937 1281.3963 1290.3697 1319.2186 1327.8185 1354.1643 1378.3442 1386.9947 1397.9609 1401.5629 1424.5169 1450.4654 1452.9053 1461.6095 1465.0217 1469.3921 1483.7094 1507.5405 1573.1568 1581.6503 1600.1225 1611.8019 1642.8806 1712.3302 2964.4111 2988.3715 3002.1562 3025.7010 3035.4241 3080.3004 3089.3565 3108.4356 3113.2701 3125.7552 3139.3703 3154.2128 3165.4562 3171.0512 3383.1293 3562.4278 3626.1364 6.1805 4.9790 3.0782 3.7974 4.4434 4.4510 6.7577 4.4600 3.1628 1.3584 3.6788 2.8723 3.4346 1.4354 4.3151 2.6150 1.5602 3.4217 3.0388 3.5441 5.7994 4.2116 5.9344 3.1561 3.1614 1.3504 4.6132 4.6316 4.0628 4.8720 5.1559 4.3044 5.6892 7.0263 4.1540 3.3531 2.2999 1.7220 1.5408 2.7569 2.6170 1.3023 2.1061 2.3962 1.5770 3.7947 1.4637 1.7008 3.3866 1.3303 6.8279 3.8429 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