Gaussian 09 GINC-KIMIK2063 CBGUSER 000223564 EM64L-G09RevD.01 3-Dec-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 229.6201999999999 0 1 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9695.inp" -scrdir="/scratch/" chk=000223564.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223564 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 35 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 34.9688527 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 3 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 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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 16 11 4 5 11 18 6 19 20 7 8 9 10 12 21 13 22 14 23 15 24 16 25 16 26 17 27 17 28 29 1.7245 1.1548 1.5487 1.5166 1.4648 1.1295 1.5046 1.1099 1.111 1.403 1.4038 1.403 1.4029 1.3973 1.0901 1.3964 1.0911 1.3973 1.0896 1.3977 1.0879 1.3966 1.0902 1.3973 1.0905 1.3987 1.0895 1.3983 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 3 3 3 6 6 19 3 3 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 7 7 16 8 8 16 9 9 17 10 10 17 1 1 12 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 18 11 18 18 6 19 20 19 20 20 7 8 8 9 10 10 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 16 26 26 17 27 27 17 28 28 12 13 13 15 29 29 110.2274 110.5915 108.2407 110.6832 109.5907 107.4287 111.4381 110.2279 109.0036 110.6515 110.531 104.7746 119.3646 120.7018 119.9259 120.2717 120.0431 119.6852 120.2996 120.3596 119.3407 120.3133 120.1441 119.5414 120.0296 120.2028 119.7666 120.0342 120.2285 119.737 118.7623 120.6321 120.6055 118.7557 120.6416 120.6026 120.226 119.7808 119.9932 120.2119 119.8348 119.9533 119.0264 119.0306 121.943 119.8129 120.0755 120.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 2 2 11 11 3 3 9 9 -1 -2 179.6234 estimate D2E/DX2|estimate D2E/DX2 179.824 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 5 5 5 11 11 11 18 18 18 4 4 11 11 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 17 27 17 27 17 28 17 28 1 13 1 13 1 12 1 12 15 29 15 29 14 29 14 29 -162.788 73.9484 -40.5299 74.4915 -48.7721 -163.2504 -42.9414 -166.205 79.3166 104.8471 -74.14 -132.4862 48.5266 -14.1796 166.8332 -85.4186 94.4919 37.6032 -142.4864 153.2081 -26.8815 -178.9215 1.1771 0.0736 -179.8277 178.9964 -1.3956 0.0148 179.6229 179.9745 0.3277 0.0637 -179.5831 179.9541 0.1451 -0.1349 -179.9439 -0.0509 -179.9192 179.8514 -0.0169 -0.1227 179.7416 -179.7332 0.1312 0.0377 -179.8664 179.6861 -0.218 0.1051 -179.8734 179.9151 -0.0634 179.9536 -0.061 -0.1781 179.8074 -179.8669 0.1476 0.2687 -179.7168 -0.068 179.9532 179.8359 -0.143 -0.0035 179.9753 179.9749 -0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7476 LenP2D= 24700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00350 0.00696 0.01450 0.01544 0.01996 0.02062 0.02079 0.02085 0.02090 0.02093 0.02106 0.02110 0.02113 0.02116 0.02119 0.02128 0.02129 0.02130 0.02142 0.02172 0.04092 0.05176 0.05411 0.05480 0.07577 0.07907 0.08813 0.09884 0.12929 0.15552 0.15838 0.15984 0.16000 0.16000 0.16001 0.16003 0.16014 0.16046 0.16278 0.18235 0.21302 0.21985 0.22013 0.22102 0.22638 0.23392 0.23789 0.24014 0.24950 0.25044 0.25864 0.28612 0.30776 0.31101 0.32380 0.32486 0.32637 0.34698 0.34749 0.34774 0.34817 0.34879 0.34915 0.34968 0.35030 0.35083 0.35921 0.41555 0.41669 0.41702 0.41779 0.44858 0.45248 0.45513 0.45892 0.45912 0.46020 0.46149 0.49129 1.19564 RFO step: Lambda=-4.17406189D-08. 1 2 0.00126113 0.00000072 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.44478 2.25433 2.98924 2.89949 2.79047 2.09441 2.87246 2.08846 2.08939 2.67761 2.67597 2.68035 2.68181 2.66797 2.07283 2.66938 2.07069 2.66976 2.07223 2.66957 2.07489 2.66163 2.06680 2.66013 2.06673 2.67198 2.07034 2.67271 2.07082 2.07051 1.93480 1.92721 1.86795 1.95797 1.90170 1.87066 1.97889 1.88328 1.85365 1.94204 1.92926 1.87143 2.07704 2.12875 2.07614 2.11239 2.09947 2.07111 2.11235 2.09394 2.07686 2.10853 2.09510 2.07942 2.10628 2.08752 2.08937 2.10872 2.08644 2.08796 2.07036 2.10990 2.10291 2.07422 2.10728 2.10168 2.09755 2.09060 2.09503 2.09472 2.09365 2.09480 2.07859 2.07983 2.12475 2.08799 2.09783 2.09736 3.12946 3.15611 -2.99713 1.12686 -0.87514 1.10512 -1.05407 -3.05608 -0.92536 -3.08455 1.19663 1.47092 -1.61637 -2.64880 0.54709 -0.58034 2.61556 -1.59369 1.52571 0.53303 -2.63075 2.61040 -0.55338 -3.08528 0.06516 0.00367 -3.12908 3.08378 -0.07536 -0.00354 3.12051 3.11865 -0.01807 -0.00111 -3.13783 -3.11808 0.03639 0.00184 -3.12687 0.00076 -3.13565 3.13359 -0.00282 -0.00100 3.13589 -3.12520 0.01168 -0.00055 -3.14093 3.13616 -0.00421 -0.00092 -3.13618 3.12779 -0.00747 -3.14129 -0.00550 -0.00487 3.13093 3.14142 0.00562 0.00452 -3.13127 0.00150 3.14003 -3.14132 -0.00278 -0.00077 -3.13931 3.13449 -0.00405 0.00006 -0.00007 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 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 0.00009 -0.00003 0.00000 -0.00005 0.00007 0.00006 -0.00004 -0.00005 0.00002 0.00000 -0.00006 -0.00005 -0.00004 -0.00004 -0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00008 -0.00003 -0.00010 -0.00003 -0.00005 -0.00002 -0.00006 -0.00003 -0.00003 0.00012 0.00000 -0.00009 -0.00007 0.00006 -0.00003 -0.00011 0.00005 -0.00003 0.00007 -0.00007 0.00011 -0.00008 0.00012 -0.00002 0.00011 -0.00008 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 -0.00007 0.00002 0.00005 -0.00006 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00009 -0.00002 0.00011 -0.00002 0.00001 0.00001 0.00004 0.00016 -0.00006 -0.00010 -0.00024 -0.00006 -0.00010 -0.00024 0.00003 -0.00002 -0.00015 -0.00063 -0.00090 -0.00059 -0.00086 -0.00063 -0.00090 -0.00013 -0.00003 -0.00009 0.00000 0.00004 0.00014 -0.00026 -0.00031 0.00001 -0.00004 0.00024 0.00019 -0.00004 -0.00008 0.00006 0.00002 -0.00003 -0.00008 -0.00007 -0.00007 0.00003 0.00002 0.00002 0.00000 0.00007 0.00005 0.00003 0.00006 0.00007 0.00010 0.00003 0.00003 0.00007 0.00007 -0.00001 -0.00004 -0.00001 -0.00003 -0.00009 -0.00004 -0.00007 -0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00025 -0.00002 -0.00008 -0.00005 0.00006 -0.00002 0.00006 0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00006 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00005 0.00008 -0.00003 -0.00008 -0.00003 0.00000 0.00006 0.00000 -0.00008 0.00008 -0.00005 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00004 -0.00006 -0.00002 0.00008 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00008 -0.00003 0.00011 -0.00001 -0.00001 0.00002 0.00008 -0.00015 0.00022 0.00008 0.00014 0.00023 0.00009 0.00014 0.00020 0.00006 0.00011 -0.00132 -0.00114 -0.00123 -0.00105 -0.00129 -0.00111 0.00049 0.00054 0.00060 0.00065 0.00059 0.00065 -0.00002 -0.00009 -0.00019 -0.00026 0.00001 0.00017 0.00020 0.00035 0.00003 0.00000 -0.00003 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00011 0.00009 0.00018 -0.00003 -0.00009 -0.00019 -0.00024 0.00002 0.00000 0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 0.00029 0.00015 0.00020 0.00006 -0.00028 -0.00014 -0.00022 -0.00009 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00034 -0.00004 -0.00007 -0.00010 0.00014 0.00005 0.00002 -0.00003 -0.00001 0.00006 -0.00008 -0.00005 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00013 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00017 0.00008 -0.00012 -0.00014 0.00003 -0.00003 -0.00005 0.00005 -0.00012 0.00015 -0.00013 0.00010 -0.00014 0.00015 0.00000 0.00014 -0.00010 -0.00003 0.00003 -0.00005 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00006 -0.00006 0.00004 0.00001 -0.00005 -0.00014 0.00005 0.00009 -0.00012 -0.00001 0.00013 0.00004 -0.00006 0.00002 -0.00002 -0.00002 0.00004 -0.00016 -0.00005 0.00021 -0.00003 0.00000 0.00003 0.00012 0.00001 0.00017 -0.00002 -0.00010 0.00017 -0.00002 -0.00010 0.00023 0.00004 -0.00004 -0.00195 -0.00204 -0.00182 -0.00191 -0.00192 -0.00202 0.00037 0.00051 0.00050 0.00065 0.00064 0.00079 -0.00028 -0.00040 -0.00018 -0.00030 0.00025 0.00036 0.00016 0.00027 0.00009 0.00002 -0.00006 -0.00013 -0.00012 -0.00010 0.00003 0.00005 0.00004 0.00011 0.00016 0.00023 -0.00001 -0.00003 -0.00011 -0.00014 0.00005 0.00003 0.00011 0.00010 0.00002 0.00000 0.00000 -0.00002 0.00020 0.00011 0.00013 0.00005 -0.00022 -0.00013 -0.00019 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 3.44512 2.25428 2.98916 2.89939 2.79061 2.09446 2.87248 2.08843 2.08938 2.67767 2.67589 2.68030 2.68181 2.66794 2.07283 2.66944 2.07069 2.66973 2.07222 2.66954 2.07489 2.66158 2.06676 2.66000 2.06669 2.67194 2.07033 2.67269 2.07080 2.07050 1.93497 1.92729 1.86784 1.95782 1.90173 1.87064 1.97884 1.88333 1.85353 1.94218 1.92913 1.87153 2.07690 2.12890 2.07614 2.11253 2.09937 2.07108 2.11238 2.09389 2.07688 2.10855 2.09512 2.07939 2.10628 2.08759 2.08931 2.10876 2.08645 2.08790 2.07022 2.10995 2.10300 2.07410 2.10727 2.10180 2.09759 2.09054 2.09506 2.09471 2.09362 2.09484 2.07843 2.07978 2.12497 2.08796 2.09783 2.09739 3.12958 3.15612 -2.99696 1.12685 -0.87524 1.10529 -1.05409 -3.05618 -0.92513 -3.08451 1.19659 1.46898 -1.61841 -2.65062 0.54518 -0.58226 2.61354 -1.59333 1.52623 0.53353 -2.63010 2.61104 -0.55259 -3.08556 0.06476 0.00349 -3.12938 3.08403 -0.07500 -0.00339 3.12077 3.11874 -0.01805 -0.00117 -3.13796 -3.11820 0.03629 0.00187 -3.12682 0.00080 -3.13554 3.13375 -0.00259 -0.00100 3.13585 -3.12532 0.01154 -0.00051 -3.14090 3.13628 -0.00411 -0.00090 -3.13618 3.12778 -0.00750 -3.14110 -0.00539 -0.00474 3.13098 3.14120 0.00549 0.00433 -3.13138 0.00150 3.14004 -3.14130 -0.00276 -0.00080 -3.13934 3.13448 -0.00407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.005175 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.527311e-08 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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 16 11 4 5 11 18 6 19 20 7 8 9 10 12 21 13 22 14 23 15 24 16 25 16 26 17 27 17 28 29 1.8229 1.1929 1.5818 1.5343 1.4767 1.1083 1.52 1.1052 1.1057 1.4169 1.4161 1.4184 1.4192 1.4118 1.0969 1.4126 1.0958 1.4128 1.0966 1.4127 1.098 1.4085 1.0937 1.4077 1.0937 1.4139 1.0956 1.4143 1.0958 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 11 3 3 3 6 6 19 3 3 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 7 7 16 8 8 16 9 9 17 10 10 17 1 1 12 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 18 11 18 18 6 19 20 19 20 20 7 8 8 9 10 10 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 16 26 26 17 27 27 17 28 28 12 13 13 15 29 29 110.8559 110.4212 107.0259 112.1832 108.9593 107.1811 113.3822 107.9039 106.2061 111.2705 110.5384 107.225 119.0057 121.9686 118.954 121.0311 120.291 118.666 121.0286 119.9739 118.9955 120.81 120.0403 119.1422 120.6809 119.6063 119.7122 120.8206 119.5443 119.6311 118.623 120.8885 120.4878 118.8438 120.7383 120.4173 120.1808 119.7828 120.0364 120.0187 119.9571 120.0232 119.0945 119.1653 121.7394 119.633 120.197 120.1698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 2 11 3 9 -1 179.3049 -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 5 5 5 11 11 11 18 18 18 4 4 11 11 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 17 27 17 27 17 28 17 28 1 13 1 13 1 12 1 12 15 29 15 29 14 29 14 -171.7229 64.5646 -50.1418 63.3186 -60.394 -175.1003 -53.0192 -176.7318 68.5618 84.2775 -92.6113 -151.7652 31.3459 -33.2508 149.8604 -91.312 87.417 30.5401 -150.731 149.5649 -31.7062 -176.7735 3.7333 0.2103 -179.283 176.6873 -4.3177 -0.2031 178.7919 178.6857 -1.0352 -0.0635 -179.7843 -178.6531 2.0847 0.1056 -179.1566 0.0433 -179.6594 179.5414 -0.1613 -0.057 179.673 -179.0609 0.6691 -0.0316 -179.9618 179.6889 -0.2412 -0.0525 -179.6897 179.209 -0.4282 -179.9829 -0.3151 -0.279 179.3888 179.9899 0.3223 0.259 -179.4086 0.0859 179.9107 -179.9841 -0.1593 -0.0441 -179.869 179.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.399155 0.000000 6.018048 2.619529 0.000000 6.700164 3.478579 1.548673 0.000000 4.501688 3.462947 1.516589 2.514467 0.000000 8.135772 3.901250 2.523019 1.504625 3.830672 0.000000 3.988930 4.623188 2.520922 3.467687 1.402958 4.628074 0.000000 3.988540 3.682460 2.538654 3.205638 1.403816 4.650456 2.429830 0.000000 9.120479 3.676986 3.314181 2.521995 4.729893 1.402965 5.712603 5.357798 0.000000 8.671493 5.089625 3.393637 2.519068 4.566235 1.402921 5.004649 5.589111 2.426105 0.000000 6.695900 1.154770 1.464776 2.477822 2.452520 3.105881 3.611798 2.951317 3.276873 4.230698 0.000000 2.694736 5.683871 3.810909 4.652109 2.428788 5.920296 1.397345 2.808303 7.011472 6.288008 4.769365 0.000000 2.695335 4.943468 3.822147 4.459127 2.428920 5.937734 2.808568 1.396446 6.723557 6.764894 4.287123 2.442968 0.000000 10.438284 4.739338 4.548023 3.805203 6.011573 2.425436 6.881420 6.728201 1.397267 2.797013 4.475121 8.222109 8.093166 0.000000 10.050005 5.901242 4.606969 3.803693 5.884792 2.425816 6.308483 6.913973 2.797297 1.397685 5.213346 7.616955 8.128051 2.419986 0.000000 1.724456 5.794443 4.293630 5.033035 2.777233 6.455301 2.404437 2.404146 7.423052 7.042255 5.017230 1.396647 1.397301 8.733676 8.413932 0.000000 10.859732 5.756527 5.082907 4.308128 6.504501 2.803505 7.140150 7.406705 2.424128 2.423978 5.317377 8.490353 8.716595 1.398697 1.398302 9.174945 0.000000 6.479201 3.146693 1.129547 2.183886 2.173635 2.631672 2.603418 3.451634 3.512665 3.095005 2.100612 3.996061 4.596331 4.510999 4.195933 4.787392 4.797258 0.000000 6.763477 3.444887 2.195162 1.109856 2.885443 2.161847 4.061102 3.074883 2.707382 3.362454 2.659531 5.076100 4.323410 4.068573 4.530020 5.159936 4.813959 3.103388 0.000000 6.290465 4.478819 2.180225 1.111041 2.604705 2.161223 3.224925 3.320025 3.401372 2.654423 3.409688 4.267986 4.341127 4.557070 4.032005 4.714531 4.810547 2.638625 1.759293 0.000000 4.847164 4.945648 2.724500 3.641381 2.168562 4.510350 1.090124 3.420381 5.661957 4.615308 3.904859 2.152617 3.898684 6.680117 5.822905 3.392253 6.752253 2.340289 4.464163 3.377150 0.000000 4.849910 3.242378 2.749938 3.183087 2.167868 4.548194 3.419730 1.091123 5.002881 5.682841 2.738864 3.899415 2.154793 6.392472 6.936739 3.394397 7.241945 3.819951 2.718627 3.536696 4.324307 0.000000 8.976270 3.073996 3.354326 2.733094 4.676751 2.166431 5.841607 5.055146 1.089558 3.415851 2.928180 7.071689 6.433179 2.156651 3.886831 7.300612 3.409248 3.812284 2.542764 3.745177 5.967345 4.507532 0.000000 8.148074 5.615254 3.496143 2.728094 4.380697 2.165258 4.544641 5.484825 3.414449 1.087861 4.620821 5.737616 6.511763 3.884858 2.155307 6.597506 3.407301 3.106823 3.678856 2.442684 4.062155 5.767695 4.318848 0.000000 2.846002 6.624188 4.686302 5.510680 3.420393 6.678656 2.166474 3.898495 7.839197 6.864809 5.700417 1.090228 3.428272 8.980721 8.147142 2.165564 9.119979 4.675602 6.033201 5.031675 2.487034 4.989601 7.989863 6.195130 0.000000 2.846778 5.472711 4.702891 5.221457 3.420930 6.706771 3.899029 2.165991 7.379886 7.626066 4.976446 3.428403 1.090501 8.771598 8.979695 2.166351 9.490986 5.567307 4.887186 5.142243 4.989129 2.490243 6.970080 7.428230 4.324495 0.000000 11.239111 5.033090 5.336141 4.677171 6.805171 3.411559 7.762541 7.412817 2.156720 3.886469 5.007041 9.096489 8.797746 1.089459 3.407861 9.533225 2.160273 5.362975 4.777753 5.508385 7.610697 6.958392 2.479316 4.974315 9.895598 9.405910 0.000000 10.590950 6.881412 5.426175 4.674885 6.605664 3.411791 6.842339 7.711532 3.886266 2.157269 6.149280 8.105383 8.855218 3.407199 1.088969 9.007390 2.159088 4.887782 5.466751 4.723422 6.233695 7.831795 4.975799 2.479049 8.516092 9.749459 4.307827 0.000000 11.927130 6.657874 6.134314 5.396341 7.567816 3.891718 8.166714 8.484942 3.409868 3.410075 6.304009 9.523704 9.799064 2.160119 2.160148 10.242918 1.088213 5.787567 5.881247 5.877618 7.722259 8.307087 4.306468 4.305049 10.118566 10.574447 2.488664 2.487959 0.000000 1.2175703 0.1662408 0.1538165 -9.93753 -9.92794 -9.92742 -9.92739 -9.92556 -9.92391 -9.91971 -9.90967 -9.90931 -9.90796 -9.90758 -9.90611 -9.19480 -7.02008 -7.00673 -7.00609 -0.85837 -0.84090 -0.80285 -0.79050 -0.75345 -0.70676 -0.70225 -0.68522 -0.65901 -0.61248 -0.58314 -0.55755 -0.55216 -0.53658 -0.49448 -0.47633 -0.46978 -0.43918 -0.42942 -0.42003 -0.41671 -0.40552 -0.40333 -0.39364 -0.38219 -0.37275 -0.36761 -0.34796 -0.34235 -0.33320 -0.33099 -0.31746 -0.30972 -0.30257 -0.29951 -0.29736 -0.29314 -0.27881 -0.25283 -0.23463 -0.23255 -0.22307 -0.06072 -0.05847 -0.04318 -0.03986 -0.00680 -0.00169 0.01792 0.07047 0.07677 0.08525 0.08883 0.09303 0.10203 0.11518 0.12224 0.13227 0.13563 0.13865 0.14327 0.14676 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74381 1.22405 0.97430 1.01003 1.08713 0.92493 1.78410 1.80156 1.80336 0.22823 0.22751 0.22697 0.69304 0.90735 0.93458 0.54176 0.93958 0.95094 1.16034 0.82965 0.94580 0.73108 0.83803 1.06410 0.84836 0.20840 0.15366 0.20498 1.17426 0.81395 0.72595 0.65508 0.89927 0.83211 0.92875 0.03092 0.03553 0.17878 1.17426 0.81408 0.72196 0.71996 0.87909 0.89814 0.90185 0.08439 0.23888 0.19861 1.17435 0.81395 0.75446 0.37850 0.88208 0.81463 0.90545 -0.15468 0.12806 -0.24827 1.17436 0.81391 0.75624 0.37369 0.89858 0.86940 0.83365 -0.15613 -0.07927 0.01427 1.17436 0.81402 0.75260 0.55004 0.91939 0.80154 0.90911 0.12106 0.21538 0.19266 1.17434 0.81400 0.75277 0.53908 0.91946 0.80526 0.90862 0.06225 0.21568 0.15731 1.17436 0.81401 0.75371 0.53952 0.92099 0.87055 0.83943 0.03634 0.18366 0.23571 1.17436 0.81402 0.75188 0.54034 0.92646 0.86993 0.83453 0.12870 0.19867 0.19682 1.17459 0.81362 0.78143 0.33210 0.79975 0.94456 0.80193 0.21531 0.13529 0.21381 1.17435 0.81405 0.75254 0.50996 0.91895 0.81108 0.90144 0.02945 0.21187 0.07555 1.17435 0.81405 0.75211 0.52190 0.92390 0.80105 0.90666 0.04614 0.17100 0.11376 1.17439 0.81411 0.75633 0.51431 0.92674 0.86804 0.82588 0.06500 0.14942 0.14682 1.17439 0.81412 0.75639 0.50636 0.91742 0.86936 0.83392 0.00005 0.15215 0.20348 1.17438 0.81398 0.75485 0.61284 0.79707 0.85519 0.94559 -0.04999 0.20220 0.05555 1.17439 0.81415 0.75553 0.52391 0.93766 0.85707 0.82657 0.14418 0.06887 0.13881 0.49915 0.23282 0.51023 0.24816 0.50976 0.24802 0.51806 0.23597 0.51564 0.23155 0.51755 0.23490 0.52048 0.23991 0.51363 0.22873 0.51320 0.22885 0.51874 0.24758 0.51936 0.25070 0.51911 0.24621 -0.9995 3.2425 0.7974 3.4855 -107.0063 -118.0260 -98.7131 -2.0345 -1.8620 4.9093 0.9089 -10.1109 9.2020 -2.0345 -1.8620 4.9093 -218.7598 28.0036 15.3131 -36.7107 -19.2630 12.5810 -20.0751 -5.2300 19.3412 -3.3405 -7541.1745 -1037.6202 -455.7156 -89.5136 -1.0694 -114.7951 -139.0619 63.0407 -101.6978 -1420.8401 -1297.7696 -216.0835 65.4818 8.8614 -28.1464 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 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.666420 0.000000 6.172448 2.669474 0.000000 6.844434 3.537737 1.581835 0.000000 4.639916 3.546999 1.534344 2.566045 0.000000 8.339698 3.836379 2.592527 1.520040 3.927072 0.000000 4.104774 4.848388 2.543679 3.333053 1.416933 4.636964 0.000000 4.107231 3.647574 2.580729 3.449173 1.416062 4.845696 2.440414 0.000000 9.270998 3.687038 3.457554 2.558354 4.834781 1.418382 5.779564 5.486812 0.000000 8.995423 4.904497 3.413161 2.549634 4.693256 1.419153 5.061431 5.835347 2.440695 0.000000 6.910883 1.192938 1.476652 2.512514 2.499125 3.069104 3.756793 2.929486 3.339614 4.095354 0.000000 2.793504 5.925689 3.853637 4.567439 2.462377 5.955457 1.411828 2.830364 7.068537 6.403375 4.927024 0.000000 2.793844 4.982243 3.877263 4.652721 2.459605 6.120252 2.825647 1.412572 6.829045 7.035593 4.323392 2.459957 0.000000 10.638023 4.659440 4.688452 3.857476 6.139523 2.460225 7.010757 6.855333 1.412778 2.820194 4.486123 8.344494 8.213203 0.000000 10.398583 5.673766 4.656392 3.852814 6.028987 2.462511 6.431021 7.138199 2.823514 1.412673 5.075273 7.788457 8.386335 2.444825 0.000000 1.822897 5.957687 4.349787 5.088344 2.817019 6.568653 2.425334 2.428062 7.498660 7.255499 5.129993 1.408476 1.407683 8.853171 8.648143 0.000000 11.151656 5.571818 5.185616 4.367170 6.651317 2.847351 7.293336 7.582053 2.450244 2.448493 5.241013 8.663500 8.909809 1.413949 1.414336 9.367197 0.000000 6.618183 3.184394 1.108313 2.181107 2.165079 2.754796 2.669446 3.422187 3.773987 3.119387 2.091827 4.063293 4.596105 4.789213 4.292045 4.826873 5.006618 0.000000 6.738261 3.578643 2.190536 1.105164 2.820777 2.179620 3.780411 3.254293 2.723154 3.422955 2.742466 4.817512 4.412463 4.114280 4.609242 5.055180 4.887652 3.082093 0.000000 6.490908 4.536862 2.168163 1.105657 2.677531 2.170773 2.971536 3.702276 3.418208 2.701647 3.428881 4.117180 4.675333 4.596630 4.092171 4.822596 4.869009 2.516696 1.779762 0.000000 4.960915 5.230741 2.738108 3.377375 2.182630 4.440749 1.096894 3.437682 5.718949 4.555875 4.085888 2.167441 3.922479 6.819553 5.877212 3.417096 6.890756 2.455534 4.084615 2.855369 0.000000 4.962578 3.028618 2.800584 3.583891 2.181626 4.825994 3.437157 1.095764 5.184271 5.985776 2.614569 3.925989 2.168778 6.536145 7.189891 3.418822 7.429253 3.768576 3.182695 4.108929 4.349236 0.000000 9.040448 3.265195 3.535305 2.765910 4.761824 2.179703 5.887801 5.133155 1.096578 3.436318 3.128051 7.083701 6.464597 2.175809 3.920075 7.307019 3.441333 4.115492 2.525133 3.749708 6.028581 4.644212 0.000000 8.530802 5.420479 3.464230 2.750867 4.506907 2.180886 4.564671 5.780200 3.437057 1.097986 4.456815 5.852018 6.849514 3.918112 2.176003 6.857424 3.440931 2.994699 3.743185 2.495652 3.885918 6.127816 4.345845 0.000000 2.923043 6.918066 4.727852 5.356594 3.456048 6.670321 2.185145 3.924027 7.876418 6.935574 5.887832 1.093705 3.448045 9.099513 8.297439 2.177869 9.289113 4.765227 5.696225 4.751589 2.505100 5.019593 7.985766 6.243189 0.000000 2.922647 5.448391 4.762354 5.485156 3.452875 6.929369 3.919269 2.184192 7.494395 7.944894 4.980696 3.447646 1.093665 8.886572 9.270570 2.176370 9.692612 5.555602 5.083839 5.590307 5.016061 2.505261 6.997204 7.833829 4.346211 0.000000 11.397381 5.005056 5.500165 4.732603 6.929892 3.449368 7.908119 7.500201 2.175744 3.915762 5.067675 9.218765 8.868460 1.095577 3.439071 9.622699 2.179527 5.686154 4.817160 5.546628 7.795294 7.044517 2.500480 5.013679 10.025804 9.451677 0.000000 10.998624 6.612572 5.453729 4.726319 6.756993 3.452644 6.979081 7.957168 3.919325 2.177734 5.977450 8.310277 9.153420 3.439147 1.095829 9.286634 2.179942 4.933093 5.556983 4.792727 6.286310 8.099760 5.015893 2.502752 8.702387 10.087478 4.346698 0.000000 12.238275 6.454097 6.243185 5.462825 7.723661 3.943019 8.349523 8.654347 3.443616 3.442212 6.224151 9.727122 9.992127 2.181325 2.181382 10.451362 1.095669 6.009983 5.964154 5.944426 7.905281 8.473121 4.346170 4.346120 10.329474 10.767737 2.513437 2.513283 0.000000 1.2476924 0.1585364 0.1470925 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7417 LenP2D= 24474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.36556506539 -1092.43045043205 -0.064885366653 -1092.54735187037 -0.116901438319 -1091.99906854886 0.548283321509 -1092.55780807180 -0.558739522941 -1092.62398251334 -0.066174441542 -1092.62472451203 -0.000741998692 -1092.62479891148 -0.000074399450 -1092.62481728499 -0.000018373507 -1092.62483620181 -0.000018916826 -1092.62483608131 0.000000120500 -1092.62483631362 -0.000000232303 -1092.62483644605 -0.000000132427 -1092.62483649334 -0.000000047299 -1092.62483649544 -0.000000002093 -1092.62483649553 -0.000000000089 -1092.62483649552 0.000000000010 -1092.62483650 17 1.088824005356e+03 -4.811649946514e+03 1.505262155560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93243474e-01 1.27570388e+00 3.13718210e-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 17 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 0.044937330 0.010095564 -0.002749451 -0.016263602 -0.082096327 -0.023690299 0.001209758 0.001601627 0.013117026 -0.001554555 0.011397633 -0.009880039 -0.004809559 -0.004099228 0.005481402 0.007439944 0.002850795 -0.006927634 -0.002834567 0.001484309 0.003448068 -0.003437813 -0.002219654 -0.004920058 0.000298783 -0.004660414 -0.003673564 0.001472725 0.002518790 0.002521334 0.012174614 0.072913259 0.023695854 0.001207160 0.003874946 0.006334459 0.000576459 -0.002473329 -0.007041867 -0.006819756 -0.008024395 -0.003923477 -0.003552130 0.007388849 0.007946117 -0.021792120 -0.004706649 0.001582162 -0.009928559 -0.000175933 0.002410903 0.004207672 -0.000703350 -0.012480554 0.000997692 -0.002441913 0.002900083 -0.000419330 -0.003941900 0.003966824 -0.002462028 0.000299872 0.003221612 -0.001119148 -0.002348502 -0.002131331 0.001878658 -0.002434976 -0.003169494 0.004383108 0.004340742 0.001517200 0.001988817 0.001067901 0.001523414 0.001886459 -0.000262216 -0.001577576 -0.002800786 -0.002792461 -0.001672802 -0.001899368 0.003338803 0.002964890 -0.004965858 0.000208159 0.001206795 0.082096327 0.014297572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.63722266433 -1092.63737859347 -0.000155929147 -1092.63737784910 0.000000744369 -1092.63737134461 0.000006504494 -1092.63736615038 0.000005194226 -1092.63737189611 -0.000005745721 -1092.63737197669 -0.000000080584 -1092.63737200920 -0.000000032505 -1092.63737201001 -0.000000000816 -1092.63737201006 -0.000000000052 -1092.63737201007 -0.000000000008 -1092.63737201 11 1.087938784965e+03 -4.775963573563e+03 1.487946362604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74383 1.22402 0.97460 1.01039 1.08839 0.92807 1.78286 1.80192 1.80273 0.22885 0.22765 0.22749 0.67027 0.90977 0.92113 0.58304 0.95682 0.96754 1.16044 0.82960 0.95236 0.75984 0.83711 1.02754 0.84400 0.22001 0.16703 0.21932 1.17430 0.81396 0.72645 0.65776 0.88461 0.82704 0.93351 0.02807 0.03914 0.17237 1.17430 0.81407 0.72284 0.72491 0.86975 0.87956 0.91284 0.08529 0.20388 0.23340 1.17439 0.81395 0.75370 0.40642 0.87418 0.84375 0.86414 -0.15480 0.01046 -0.10661 1.17440 0.81399 0.75510 0.39334 0.89018 0.82862 0.86317 -0.15468 0.03076 -0.10086 1.17438 0.81404 0.75139 0.55820 0.91108 0.83631 0.86840 0.10974 0.18917 0.20365 1.17438 0.81400 0.75210 0.56980 0.90787 0.84806 0.85850 0.06274 0.20598 0.18009 1.17440 0.81404 0.75406 0.55387 0.91656 0.82042 0.87254 0.04585 0.19538 0.22119 1.17439 0.81405 0.75135 0.55481 0.92027 0.82908 0.86188 0.11134 0.22168 0.17218 1.17465 0.81366 0.78531 0.35841 0.79263 0.92167 0.78907 0.21213 0.13276 0.21718 1.17438 0.81408 0.75298 0.52736 0.90881 0.84773 0.86009 0.02647 0.18855 0.11064 1.17438 0.81408 0.75365 0.52733 0.91551 0.83274 0.86804 0.04624 0.12390 0.15443 1.17442 0.81415 0.75634 0.52432 0.91941 0.82062 0.86306 0.05376 0.19208 0.11367 1.17442 0.81415 0.75604 0.51966 0.91138 0.82149 0.87028 0.00569 0.18147 0.17162 1.17451 0.81399 0.75105 0.65162 0.75484 0.87514 0.90067 -0.03136 0.13624 0.08714 1.17442 0.81417 0.75577 0.53609 0.93432 0.81297 0.85405 0.14156 0.13823 0.07469 0.50649 0.22564 0.51148 0.24496 0.51226 0.25102 0.51497 0.24569 0.51216 0.22916 0.51473 0.24713 0.51642 0.25651 0.51126 0.23109 0.51087 0.23072 0.51564 0.25452 0.51595 0.25777 0.51560 0.25345 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 Cl 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 -0.049376 -0.017239 -0.257203 -0.620843 0.520419 0.505978 -0.416362 -0.373514 -0.368316 -0.411035 -0.197485 -0.211102 -0.210300 -0.231809 -0.226197 -0.113853 -0.236270 0.267868 0.243559 0.236720 0.239342 0.258677 0.238142 0.227066 0.257655 0.258413 0.229839 0.226273 0.230953 0.00000 -4.63421723e-01 1.22139555e+00 3.85488516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1779 3.1045 0.9798 3.4620 -109.7196 -117.1515 -99.4886 -3.4974 -1.2365 6.7142 -0.9330 -8.3650 9.2979 -3.4974 -1.2365 6.7142 -249.4748 22.8505 23.9838 -20.4776 -20.9622 13.9713 -35.2587 -4.6973 21.5858 1.5987 -8015.2312 -1010.1092 -467.5082 -98.9295 90.2623 -101.6748 -138.7371 120.9404 -102.6399 -1499.5162 -1358.2228 -205.5577 86.5419 29.1801 -34.2915 0 -1092.637372 7.194E-9 2.665E-5 -0.6936449,-6.2191487,6.9127936,-2.6002311,-0.9193442,4.9918622 C01 [X(C15H12Cl1N1)] -0.4634217 1.2213956 0.3854885 @ 0.000058604 0.000009443 0.000000625 0.000021000 0.000067718 0.000020687 0.000012505 0.000071697 -0.000018695 0.000020841 -0.000014768 0.000010340 -0.000012834 -0.000045120 -0.000024795 -0.000020234 -0.000019207 -0.000008000 0.000010610 0.000000885 0.000005401 -0.000026163 0.000005329 0.000029773 0.000005676 0.000003515 0.000014485 0.000001093 0.000007730 -0.000003923 -0.000017897 -0.000102052 -0.000035807 0.000040536 0.000021482 0.000008644 0.000066785 0.000016702 -0.000007086 0.000002666 0.000010817 0.000010719 -0.000002283 0.000002219 0.000001854 -0.000135745 -0.000042279 -0.000006002 0.000000314 -0.000000713 -0.000003588 -0.000006931 -0.000000627 0.000008823 0.000003884 0.000010938 0.000000899 -0.000002736 -0.000006347 0.000014297 -0.000004295 0.000001036 -0.000007002 -0.000002586 0.000006333 -0.000008698 -0.000008066 0.000004742 -0.000000977 -0.000002037 -0.000003099 0.000001347 -0.000004588 -0.000010178 -0.000003322 -0.000011670 0.000001269 0.000002549 0.000004441 0.000002927 -0.000001939 0.000005185 -0.000000566 0.000000447 0.000003928 0.000000175 -0.000001058 229.6201999999999 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223564 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6201999999999 0 1 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16207.inp" -scrdir="/scratch/" chk=000223564-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223564 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 35 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 34.9688527 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 3 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 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| 0.000165 0.000043 0.085218 0.032159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.4410093147 202 468 202 63 63 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 29 29 29 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 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.666420 0.000000 6.172449 2.669474 0.000000 6.844434 3.537737 1.581835 0.000000 4.639916 3.546999 1.534345 2.566045 0.000000 8.339699 3.836380 2.592526 1.520040 3.927073 0.000000 4.104774 4.848388 2.543679 3.333053 1.416933 4.636965 0.000000 4.107232 3.647574 2.580729 3.449173 1.416062 4.845696 2.440414 0.000000 9.270998 3.687038 3.457554 2.558355 4.834781 1.418382 5.779565 5.486812 0.000000 8.995422 4.904497 3.413160 2.549634 4.693256 1.419153 5.061431 5.835347 2.440695 0.000000 6.910883 1.192939 1.476652 2.512513 2.499124 3.069104 3.756793 2.929486 3.339614 4.095353 0.000000 2.793505 5.925689 3.853637 4.567438 2.462377 5.955457 1.411828 2.830364 7.068537 6.403374 4.927023 0.000000 2.793844 4.982243 3.877264 4.652721 2.459605 6.120253 2.825648 1.412573 6.829045 7.035593 4.323392 2.459957 0.000000 10.638023 4.659440 4.688451 3.857476 6.139523 2.460225 7.010757 6.855332 1.412777 2.820195 4.486123 8.344493 8.213203 0.000000 10.398583 5.673766 4.656391 3.852814 6.028987 2.462511 6.431022 7.138199 2.823514 1.412674 5.075273 7.788457 8.386335 2.444826 0.000000 1.822897 5.957687 4.349788 5.088344 2.817019 6.568654 2.425335 2.428063 7.498660 7.255499 5.129993 1.408477 1.407682 8.853171 8.648144 0.000000 11.151657 5.571819 5.185616 4.367171 6.651318 2.847352 7.293337 7.582054 2.450244 2.448493 5.241014 8.663500 8.909809 1.413951 1.414336 9.367198 0.000000 6.618183 3.184395 1.108313 2.181107 2.165079 2.754796 2.669447 3.422187 3.773987 3.119387 2.091827 4.063293 4.596105 4.789213 4.292045 4.826873 5.006618 0.000000 6.738261 3.578644 2.190537 1.105164 2.820778 2.179620 3.780411 3.254293 2.723154 3.422954 2.742466 4.817512 4.412464 4.114279 4.609242 5.055180 4.887653 3.082093 0.000000 6.490908 4.536863 2.168163 1.105657 2.677532 2.170773 2.971537 3.702277 3.418208 2.701647 3.428881 4.117180 4.675333 4.596630 4.092171 4.822597 4.869009 2.516696 1.779761 0.000000 4.960916 5.230741 2.738108 3.377374 2.182631 4.440749 1.096894 3.437683 5.718949 4.555874 4.085888 2.167441 3.922480 6.819553 5.877212 3.417097 6.890756 2.455534 4.084615 2.855370 0.000000 4.962578 3.028619 2.800584 3.583890 2.181626 4.825994 3.437157 1.095764 5.184271 5.985775 2.614569 3.925989 2.168778 6.536144 7.189891 3.418822 7.429254 3.768577 3.182695 4.108929 4.349236 0.000000 9.040448 3.265195 3.535306 2.765911 4.761824 2.179704 5.887802 5.133155 1.096578 3.436318 3.128051 7.083701 6.464597 2.175809 3.920075 7.307019 3.441334 4.115492 2.525133 3.749708 6.028581 4.644212 0.000000 8.530802 5.420479 3.464230 2.750867 4.506908 2.180886 4.564671 5.780201 3.437057 1.097986 4.456815 5.852018 6.849514 3.918112 2.176003 6.857425 3.440931 2.994699 3.743184 2.495653 3.885918 6.127816 4.345845 0.000000 2.923043 6.918067 4.727853 5.356594 3.456048 6.670321 2.185145 3.924027 7.876418 6.935574 5.887832 1.093705 3.448045 9.099513 8.297440 2.177870 9.289114 4.765228 5.696225 4.751590 2.505101 5.019593 7.985767 6.243189 0.000000 2.922647 5.448390 4.762355 5.485155 3.452875 6.929369 3.919269 2.184192 7.494395 7.944893 4.980695 3.447646 1.093664 8.886571 9.270570 2.176369 9.692612 5.555602 5.083839 5.590307 5.016062 2.505260 6.997203 7.833829 4.346211 0.000000 11.397381 5.005057 5.500165 4.732604 6.929892 3.449368 7.908120 7.500201 2.175743 3.915762 5.067675 9.218765 8.868461 1.095577 3.439070 9.622700 2.179528 5.686154 4.817160 5.546628 7.795293 7.044517 2.500480 5.013678 10.025804 9.451677 0.000000 10.998624 6.612573 5.453729 4.726319 6.756993 3.452644 6.979081 7.957168 3.919325 2.177734 5.977450 8.310276 9.153420 3.439148 1.095829 9.286634 2.179942 4.933092 5.556982 4.792727 6.286310 8.099759 5.015893 2.502751 8.702386 10.087477 4.346698 0.000000 12.238276 6.454098 6.243185 5.462826 7.723662 3.943019 8.349524 8.654348 3.443616 3.442213 6.224151 9.727122 9.992128 2.181326 2.181382 10.451363 1.095669 6.009984 5.964155 5.944427 7.905281 8.473122 4.346171 4.346120 10.329475 10.767737 2.513437 2.513284 0.000000 C15H12ClN 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 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,9,10,7,8,12,13,4,11,6,5,3,16,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,15.3,17.1/rA:29ClN1CCC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s3;s7;s8;s9;s10;s1s12s13;s14s15;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2476923 0.1585364 0.1470925 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= 8515 NPrTT= 43170 LenC2= 7417 LenP2D= 24474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.40239473687 -1092.44873036150 -0.046335624632 -1092.53177017410 -0.083039812600 -1092.17442055776 0.357349616339 -1092.60560271678 -0.431182159018 -1092.63577263335 -0.030169916567 -1092.63722340143 -0.001450768087 -1092.63734674204 -0.000123340606 -1092.63736096462 -0.000014222581 -1092.63736563655 -0.000004671932 -1092.63736462721 0.000001009344 -1092.63736585863 -0.000001231419 -1092.63736595785 -0.000000099227 -1092.63736605961 -0.000000101761 -1092.63736606430 -0.000000004684 -1092.63736606437 -0.000000000066 -1092.63736606434 0.000000000020 -1092.63736606 17 1.087938819253e+03 -4.775963721611e+03 1.487946526979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 4.24D+02 8.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.22D+02 2.22D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.06D+00 1.07D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 9.12D-04 3.11D-03. 68 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.34D-07 3.50D-05. 11 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.85D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 2.56D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.166 9.907 160.910 15.335 -20.665 91.286 411.781 30.194 351.795 39.313 -63.790 156.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.300S Sun Dec 3 10:23:51 2017 -100.71105 -14.02063 -9.97982 -9.96904 -9.95426 -9.94562 -9.93528 -9.93440 -9.93372 -9.93130 -9.92955 -9.92563 -9.91485 -9.91439 -9.91300 -9.91253 -9.91163 -9.19006 -7.01584 -7.00210 -7.00172 -0.84552 -0.82340 -0.79255 -0.78111 -0.74791 -0.70490 -0.70030 -0.68157 -0.66114 -0.61361 -0.58146 -0.55522 -0.55302 -0.53594 -0.49333 -0.47361 -0.46774 -0.43556 -0.42731 -0.41990 -0.41165 -0.40473 -0.40262 -0.39739 -0.38047 -0.37141 -0.36116 -0.34919 -0.34290 -0.33445 -0.32674 -0.31415 -0.30810 -0.30334 -0.30105 -0.29483 -0.29110 -0.27664 -0.25304 -0.23464 -0.23309 -0.22543 -0.06598 -0.06357 -0.04665 -0.04493 -0.02580 -0.01737 -0.01467 0.06310 0.07033 0.08174 0.08807 0.09109 0.09831 0.10984 0.12168 0.12758 0.13456 0.13512 0.14095 0.14642 0.15137 0.15679 0.16233 0.16791 0.18020 0.19566 0.21365 0.22595 0.22722 0.23569 0.24959 0.25976 0.26198 0.26924 0.28122 0.28576 0.29058 0.29822 0.30625 0.31708 0.32362 0.32796 0.33087 0.33513 0.34391 0.34766 0.35081 0.35788 0.36370 0.37173 0.38151 0.38379 0.38830 0.39400 0.40037 0.40481 0.41121 0.41488 0.41794 0.42646 0.43538 0.43999 0.46512 0.46682 0.47140 0.48396 0.50144 0.51105 0.52644 0.53606 0.55526 0.57488 0.58558 0.59563 0.60158 0.61195 0.61491 0.63398 0.63942 0.65243 0.68289 0.68403 0.69098 0.70362 0.71812 0.73612 0.74231 0.77405 0.79431 0.79730 0.82321 0.88032 0.90814 0.91070 0.91465 0.94000 0.95428 0.96534 0.98927 0.99624 1.02295 1.02815 1.05001 1.07747 1.08506 1.13112 1.14910 1.15762 1.19102 1.21018 1.21914 1.28720 1.31560 1.35127 1.36698 1.39300 1.44912 1.50033 5.86728 5.89825 5.90229 8.79622 22.25446 22.33633 22.48785 22.53068 22.53431 22.54718 22.55082 22.60500 22.62997 22.65519 22.66935 22.67749 22.69375 22.75673 22.77174 31.49379 217.69749 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 Cl 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 -0.049365 -0.017204 -0.257163 -0.620685 0.520498 0.506023 -0.416519 -0.373382 -0.368258 -0.411253 -0.197583 -0.211072 -0.210278 -0.231843 -0.226109 -0.113932 -0.236277 0.267838 0.243482 0.236690 0.239361 0.258642 0.238120 0.227135 0.257655 0.258404 0.229886 0.226237 0.230950 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 Cl N C C C C C C C C C C C C C C C -0.049365 -0.017204 0.010674 -0.140514 0.520498 0.506023 -0.177158 -0.114740 -0.130138 -0.184117 -0.197583 0.046583 0.048126 -0.001956 0.000129 -0.113932 -0.005327 0.00000 4.47346541e-01 -1.25987299e+00 -2.60355208e-01 2.54166323e+02 9.90686188e+00 1.60909689e+02 1.53350320e+01 -2.06647612e+01 9.12864175e+01 -9.5835 -2.4776 -0.0012 -0.0012 0.0007 5.3166 20.2311 28.9416 41.0269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9762 28.9083 41.0094 51.9939 84.6143 119.1161 146.4336 160.4387 238.8210 250.5397 331.5891 334.8551 351.1334 364.0336 403.1099 408.0294 474.4013 495.5442 507.6605 567.5932 573.6150 617.9999 625.5434 681.4514 705.0455 715.6453 750.6345 790.5405 816.8320 831.1236 836.8809 852.8969 868.3237 921.7684 950.7478 969.8584 976.0282 977.7167 990.6100 996.7360 1001.2360 1013.4998 1027.1383 1074.2357 1083.4860 1111.8155 1157.0132 1174.0219 1188.5958 1189.3278 1196.9570 1217.5944 1239.3718 1294.8919 1301.7723 1315.3465 1330.3107 1378.2838 1383.7283 1399.8087 1441.7364 1474.7269 1478.9052 1484.6726 1588.1439 1594.0621 1601.4961 1614.6812 2194.2034 2997.5966 3007.7537 3068.8089 3110.2380 3125.3070 3126.1625 3135.5047 3140.5187 3148.0243 3165.3004 3169.7472 3173.2627 4.2713 4.5118 7.2946 4.4535 7.0370 8.8343 6.4974 7.0188 5.9631 6.5272 5.2447 2.7993 4.0046 8.8187 2.8065 2.8939 3.9867 4.7521 4.8685 4.4006 3.5421 6.2166 7.1110 6.2256 1.7734 3.7948 1.9717 4.5130 2.1760 1.4055 1.6011 1.2565 2.8351 1.5134 1.4062 1.4136 1.4813 2.0263 5.9266 1.3435 4.2360 3.9936 2.2022 2.7398 1.5764 1.3599 1.1520 1.0524 1.1247 1.1202 2.3217 2.5322 1.3570 1.2793 1.3115 1.5730 1.2734 6.6765 7.5587 2.6282 2.1777 1.2678 1.9029 2.2640 7.4372 6.0382 6.1834 6.1471 12.5652 1.0788 1.0634 1.1038 1.0882 1.0863 1.0901 1.0910 1.0900 1.0959 1.1015 1.0951 1.0962 0.0010 0.0022 0.0072 0.0071 0.0297 0.0739 0.0821 0.1064 0.2004 0.2414 0.3398 0.1849 0.2909 0.6886 0.2687 0.2839 0.5286 0.6875 0.7392 0.8353 0.6867 1.3989 1.6394 1.7034 0.5194 1.1451 0.6546 1.6617 0.8554 0.5720 0.6607 0.5385 1.2595 0.7576 0.7489 0.7834 0.8314 1.1413 3.4266 0.7864 2.5020 2.4169 1.3689 1.8628 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