Gaussian 09 GINC-KIMIK2032 CBGUSER 000264780 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.6136999999998 0 1 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31643.inp" -scrdir="/scratch/" chk=000264780.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 000264780 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 20 19 7 7 9 10 16 14 16 10 20 15 19 20 11 13 14 12 21 15 18 17 22 19 17 23 24 25 26 27 28 1.6988 1.2218 1.2209 1.4311 1.4112 1.4498 1.4065 1.3284 1.3667 1.3575 1.4712 1.3511 1.3793 1.4034 1.4096 1.4498 1.4054 1.0898 1.4142 1.4836 1.3859 1.0966 1.4118 1.4116 1.0853 1.1 1.1073 1.1071 1.0966 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 14 10 2 2 3 19 4 4 11 4 4 6 9 9 12 11 11 15 9 9 17 5 5 10 7 7 12 4 4 5 13 13 15 12 12 12 25 25 26 1 1 8 6 6 8 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 16 16 16 20 3 15 15 20 11 13 13 6 14 14 12 21 21 15 18 18 17 22 22 10 19 19 12 17 17 5 23 23 15 24 24 25 26 27 26 27 27 8 14 14 8 28 28 128.5343 126.1755 105.2887 106.1958 114.455 124.0574 117.1333 118.8093 118.8003 118.7354 120.6238 120.6394 130.8614 105.7692 123.3685 120.6359 120.9391 118.4206 118.4232 119.3609 122.2158 119.0541 121.2359 119.7088 109.9901 133.3125 116.6974 122.483 117.1007 120.4161 112.7551 121.0368 126.2055 120.8298 120.1804 118.9897 111.5325 111.5555 114.0277 104.1118 107.4785 107.5497 118.8396 120.9383 120.2221 126.4565 117.4336 116.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 9 9 16 16 9 9 10 10 16 16 14 14 20 20 10 10 2 2 3 3 20 20 19 19 4 4 13 13 4 4 11 11 4 4 6 6 9 9 21 21 11 11 18 18 11 11 11 15 15 15 9 9 22 22 5 5 10 10 7 7 12 12 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 14 14 16 16 10 10 20 20 15 15 15 15 19 19 20 20 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 11 13 11 13 6 14 6 14 5 23 5 23 10 19 4 23 4 14 8 28 12 17 12 17 1 14 6 28 12 21 12 21 17 22 17 22 5 19 5 19 15 18 15 18 7 17 7 17 25 26 27 25 26 27 15 24 15 24 1 8 1 8 13 24 13 24 -166.564 13.8653 12.9252 -166.6455 -0.3722 179.2852 -179.9447 -0.2873 -179.4516 1.1027 0.1341 -179.3116 -0.2755 179.6899 0.0873 179.4988 179.4533 -0.1519 0.1192 -179.9187 -179.9874 0.136 -0.0398 -179.9163 179.9352 -0.0839 -0.0035 -179.966 -179.2253 1.5536 0.3453 -178.8757 179.3129 -1.088 -0.2496 179.3495 0.3577 -179.6142 -179.9527 0.0755 -0.0829 -179.983 179.1574 -0.7426 179.8593 -0.2681 -0.2437 179.6289 122.0871 -121.9568 0.1212 -57.809 58.1471 -179.7749 -0.1042 -179.9892 -179.7095 0.4055 0.0662 -179.9142 -179.9702 0.0494 -179.7544 0.132 0.3663 -179.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8298 LenP2D= 27250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00232 0.00886 0.01280 0.01538 0.01580 0.01636 0.01686 0.01728 0.01841 0.01922 0.01990 0.02019 0.02040 0.02092 0.02100 0.02128 0.02139 0.02214 0.02611 0.04388 0.04682 0.07300 0.07357 0.09516 0.14395 0.15163 0.15899 0.15955 0.16003 0.16027 0.16154 0.16360 0.17749 0.21771 0.22732 0.23539 0.23682 0.24788 0.24955 0.24970 0.25006 0.25013 0.25254 0.25348 0.26743 0.29052 0.32871 0.32901 0.33178 0.33738 0.33798 0.34055 0.34160 0.34261 0.34881 0.35334 0.35449 0.37986 0.38388 0.39049 0.41011 0.41417 0.42179 0.43037 0.43941 0.44833 0.44966 0.47183 0.47910 0.49717 0.52298 0.52773 0.54897 0.57084 0.57637 0.79821 0.94875 RFO step: Lambda=-1.33404483D-07. 1 2 0.00141475 0.00000077 0.00000048 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.41038 2.44240 2.44236 2.70875 2.66359 2.67909 2.65586 2.52732 2.56442 2.57732 2.80702 2.53964 2.59316 2.67469 2.67909 2.71802 2.67613 2.06773 2.69799 2.86424 2.64730 2.06229 2.66795 2.67431 2.05384 2.06480 2.08477 2.08496 2.08440 2.06417 2.23795 2.20633 1.83890 1.81944 1.97525 2.15066 2.05669 2.07581 2.06828 2.08703 2.10012 2.09604 2.25460 1.83829 2.19027 2.13537 2.09617 2.05138 2.02852 2.06436 2.19012 2.07224 2.09960 2.11114 1.93574 2.34016 2.00728 2.13183 2.02486 2.12648 1.99229 2.12745 2.16277 2.10723 2.10896 2.06698 1.95142 1.94343 1.92250 1.84153 1.90101 1.90158 2.06421 2.10366 2.11531 2.20996 2.04204 2.03118 -2.78139 0.36022 0.35499 -2.78658 -0.01164 3.12428 3.13430 -0.01296 -3.12922 0.05050 0.00812 -3.09534 -0.00939 3.13647 0.00072 3.10330 3.12845 -0.00642 0.00364 -3.14124 2.99974 -0.13605 -0.14944 2.99795 3.13979 -0.00097 -0.00013 -3.13846 -3.10868 0.05825 0.03290 -3.08336 3.12267 -0.04052 -0.01891 3.10109 0.01435 -3.13062 -3.13264 0.00557 -0.01911 -3.14142 3.09777 -0.02455 3.14013 -0.00760 -0.02231 3.11314 2.18565 -2.04232 0.06936 -0.93470 1.12051 -3.05099 -0.00715 3.13920 -3.12700 0.01935 -0.00501 3.13573 3.14098 -0.00146 -3.12652 0.01043 0.02085 -3.12538 0.00006 0.00006 0.00007 -0.00003 -0.00003 0.00003 -0.00006 -0.00002 0.00002 -0.00009 0.00004 -0.00006 0.00005 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00028 0.00007 0.00007 0.00003 0.00002 -0.00008 -0.00014 0.00002 -0.00003 -0.00005 -0.00017 -0.00011 -0.00001 0.00005 0.00006 -0.00004 -0.00004 0.00000 0.00011 0.00000 -0.00001 -0.00004 0.00012 0.00006 -0.00001 0.00001 0.00003 0.00005 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00007 0.00008 -0.00001 -0.00007 0.00006 0.00006 0.00004 -0.00010 0.00002 -0.00004 0.00001 0.00004 0.00010 -0.00014 0.00012 -0.00004 -0.00008 0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00008 0.00015 0.00007 -0.00022 -0.00001 0.00005 -0.00006 0.00014 -0.00007 -0.00007 0.00011 0.00004 -0.00001 -0.00012 -0.00001 -0.00002 0.00009 -0.00010 0.00002 -0.00009 0.00012 -0.00003 0.00007 -0.00025 0.00022 -0.00010 0.00006 0.00002 -0.00007 -0.00010 -0.00004 0.00048 0.00008 0.00061 -0.00004 -0.00003 -0.00002 -0.00056 -0.00018 -0.00014 -0.00008 0.00046 -0.00109 -0.00100 -0.00114 -0.00105 0.00001 -0.00046 0.00039 -0.00016 -0.00014 -0.00004 0.00018 0.00028 0.00015 -0.00002 -0.00017 -0.00034 0.00009 0.00009 0.00006 0.00005 -0.00007 0.00008 -0.00017 -0.00002 0.00006 -0.00003 -0.00010 -0.00020 0.00070 0.00064 0.00064 0.00086 0.00081 0.00081 0.00007 -0.00006 0.00024 0.00011 -0.00023 0.00025 -0.00022 0.00026 -0.00005 0.00007 0.00003 0.00016 0.00000 0.00002 0.00004 -0.00011 -0.00005 0.00014 -0.00006 -0.00004 0.00006 -0.00015 0.00011 -0.00007 0.00011 0.00002 -0.00001 -0.00009 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00007 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00010 0.00003 -0.00004 0.00007 -0.00003 -0.00001 0.00007 -0.00003 -0.00004 0.00004 0.00001 -0.00005 0.00001 0.00009 -0.00010 0.00003 0.00009 -0.00011 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00005 -0.00003 -0.00014 -0.00003 0.00019 0.00001 -0.00013 0.00011 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00007 0.00007 -0.00004 -0.00003 0.00001 0.00008 -0.00009 -0.00188 -0.00175 -0.00189 -0.00177 -0.00005 0.00030 -0.00004 0.00031 -0.00001 -0.00050 -0.00002 -0.00052 0.00049 0.00019 -0.00029 0.00022 0.00039 -0.00002 -0.00015 0.00048 0.00048 0.00038 0.00048 0.00038 0.00027 -0.00023 0.00028 -0.00035 0.00006 -0.00008 -0.00007 -0.00021 -0.00009 -0.00002 0.00003 0.00011 -0.00051 -0.00027 -0.00018 0.00006 0.00009 0.00003 0.00023 0.00017 -0.00020 -0.00009 -0.00013 -0.00002 0.00029 0.00035 0.00028 0.00022 0.00028 0.00021 -0.00003 0.00012 -0.00011 0.00005 -0.00014 0.00038 -0.00044 0.00008 0.00016 0.00001 0.00006 -0.00009 0.00028 0.00009 0.00011 -0.00008 -0.00003 0.00006 -0.00021 -0.00003 0.00003 -0.00020 -0.00006 -0.00018 0.00010 0.00007 0.00005 -0.00012 -0.00009 0.00001 0.00011 -0.00001 0.00001 -0.00001 0.00019 0.00001 -0.00001 0.00001 0.00002 0.00007 0.00005 -0.00004 0.00001 -0.00005 0.00004 0.00010 0.00011 0.00004 0.00006 -0.00010 0.00005 0.00012 0.00001 -0.00014 0.00007 -0.00003 -0.00004 0.00005 0.00019 -0.00023 0.00015 0.00004 -0.00020 0.00003 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00013 0.00012 -0.00025 -0.00014 0.00001 0.00013 0.00015 -0.00020 0.00005 0.00012 0.00005 0.00001 -0.00008 -0.00002 -0.00009 0.00015 -0.00014 -0.00001 -0.00008 0.00020 -0.00012 -0.00181 -0.00200 -0.00167 -0.00187 0.00001 0.00032 -0.00010 0.00021 -0.00005 -0.00002 0.00007 0.00009 0.00044 0.00016 -0.00031 -0.00034 0.00021 -0.00016 -0.00023 0.00094 -0.00061 -0.00062 -0.00065 -0.00067 0.00028 -0.00069 0.00067 -0.00050 -0.00008 -0.00012 0.00011 0.00007 0.00006 -0.00003 -0.00014 -0.00023 -0.00041 -0.00019 -0.00011 0.00011 0.00002 0.00011 0.00006 0.00015 -0.00014 -0.00012 -0.00023 -0.00022 0.00098 0.00100 0.00092 0.00108 0.00109 0.00101 0.00004 0.00006 0.00013 0.00015 -0.00037 0.00063 -0.00066 0.00033 0.00011 0.00008 0.00010 0.00007 3.41066 2.44249 2.44247 2.70868 2.66356 2.67915 2.65566 2.52730 2.56444 2.57712 2.80696 2.53947 2.59326 2.67476 2.67914 2.71789 2.67604 2.06774 2.69809 2.86422 2.64731 2.06228 2.66814 2.67432 2.05383 2.06481 2.08479 2.08503 2.08445 2.06413 2.23796 2.20628 1.83894 1.81954 1.97536 2.15069 2.05675 2.07571 2.06832 2.08716 2.10013 2.09590 2.25467 1.83826 2.19024 2.13542 2.09636 2.05114 2.02867 2.06440 2.18993 2.07227 2.09961 2.11110 1.93579 2.34014 2.00725 2.13196 2.02498 2.12623 1.99215 2.12746 2.16290 2.10738 2.10877 2.06703 1.95154 1.94349 1.92251 1.84145 1.90099 1.90148 2.06436 2.10352 2.11530 2.20988 2.04224 2.03106 -2.78320 0.35822 0.35332 -2.78845 -0.01163 3.12460 3.13420 -0.01276 -3.12927 0.05048 0.00819 -3.09525 -0.00895 3.13663 0.00041 3.10296 3.12866 -0.00658 0.00340 -3.14030 2.99913 -0.13667 -0.15010 2.99728 3.14007 -0.00166 0.00054 -3.13896 -3.10876 0.05813 0.03301 -3.08329 3.12272 -0.04056 -0.01905 3.10086 0.01394 -3.13081 -3.13276 0.00568 -0.01909 -3.14132 3.09783 -0.02439 3.13999 -0.00772 -0.02255 3.11292 2.18663 -2.04132 0.07028 -0.93363 1.12160 -3.04998 -0.00711 3.13926 -3.12687 0.01950 -0.00537 3.13636 3.14032 -0.00113 -3.12641 0.01051 0.02095 -3.12531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.005648 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972095e-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 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 20 19 7 7 9 10 16 14 16 10 20 15 19 20 11 13 14 12 21 15 18 17 22 19 17 23 24 25 26 27 28 1.8047 1.2925 1.2924 1.4334 1.4095 1.4177 1.4054 1.3374 1.357 1.3639 1.4854 1.3439 1.3722 1.4154 1.4177 1.4383 1.4161 1.0942 1.4277 1.5157 1.4009 1.0913 1.4118 1.4152 1.0868 1.0926 1.1032 1.1033 1.103 1.0923 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 10 14 10 2 2 3 19 4 4 11 4 4 6 9 9 12 11 11 15 9 9 17 5 5 10 7 7 12 4 4 5 13 13 15 12 12 12 25 25 26 1 1 8 6 6 8 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 16 16 16 20 3 15 15 20 11 13 13 6 14 14 12 21 21 15 18 18 17 22 22 10 19 19 12 17 17 5 23 23 15 24 24 25 26 27 26 27 27 8 14 14 8 28 28 128.2251 126.4132 105.3613 104.2464 113.1738 123.2236 117.8397 118.9352 118.5036 119.578 120.3277 120.0942 129.1793 105.3263 125.4935 122.348 120.1017 117.5352 116.2259 118.279 125.4847 118.7305 120.2985 120.9592 110.9097 134.0812 115.0086 122.1449 116.0158 121.8384 114.1497 121.8939 123.9175 120.7354 120.8347 118.4294 111.8082 111.3505 110.151 105.512 108.9197 108.9523 118.2705 120.531 121.1985 126.6212 117.0004 116.3782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 16 16 9 9 16 16 9 9 10 10 16 16 14 14 20 20 10 10 2 2 3 3 20 20 19 19 4 4 13 13 4 4 11 11 4 4 6 6 9 9 21 21 11 11 18 18 11 11 11 15 15 15 9 9 22 22 5 5 10 10 7 7 12 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 14 14 16 16 10 10 20 20 15 15 15 15 19 19 20 20 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 11 13 11 13 6 14 6 14 5 23 5 23 10 19 4 23 4 14 8 28 12 17 12 17 1 14 6 28 12 21 12 21 17 22 17 22 5 19 5 19 15 18 15 18 7 17 7 17 25 26 27 25 26 27 15 24 15 24 1 8 1 8 13 24 13 -159.3619 20.6392 20.3396 -159.6593 -0.6668 179.0081 179.5823 -0.7428 -179.2914 2.8934 0.4655 -177.3498 -0.5379 179.7064 0.0411 177.8058 179.247 -0.368 0.2084 -179.9797 171.8726 -7.795 -8.5624 171.7699 179.8965 -0.0557 -0.0074 -179.8204 -178.114 3.3375 1.885 -176.6636 178.9156 -2.3218 -1.0833 177.6793 0.8222 -179.3714 -179.4872 0.3192 -1.0949 -179.9903 177.4891 -1.4064 179.9162 -0.4354 -1.2785 178.3699 125.2285 -117.0163 3.974 -53.5546 64.2006 -174.8091 -0.4095 179.8628 -179.1636 1.1086 -0.2868 179.6643 179.965 -0.0839 -179.1367 0.5975 1.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.6136999999998 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.116611 0.000000 11.391657 2.157336 0.000000 4.985555 6.308225 6.409059 0.000000 3.278855 8.583094 8.473806 2.314439 0.000000 4.536654 6.983839 7.775191 2.526534 3.641766 0.000000 10.635421 1.221787 1.220896 5.694585 7.888332 6.784097 0.000000 2.631676 9.423218 10.120407 4.131221 3.760755 2.443465 9.179897 0.000000 6.397463 4.905794 5.002746 1.431130 3.681382 3.198141 4.263533 5.275972 0.000000 4.024780 7.096601 7.514316 1.411245 2.339738 1.366743 6.667963 2.746199 2.560507 0.000000 7.322314 4.723376 4.221015 2.439034 4.275215 4.564873 3.793602 6.520124 1.403409 3.779670 0.000000 8.687692 3.601690 2.821755 3.735558 5.677322 5.554048 2.529667 7.703956 2.440266 4.986952 1.405412 0.000000 7.061535 4.062721 4.746735 2.467859 4.766614 3.066532 3.747571 5.449516 1.409596 3.043170 2.443945 2.837967 0.000000 2.710237 8.448689 8.684307 2.281565 1.406521 2.479835 7.930106 2.395580 3.687313 1.449784 4.666597 6.005080 4.421761 0.000000 9.176869 2.301492 2.320840 4.224798 6.422274 5.462568 1.471233 7.810583 2.793919 5.235051 2.422217 1.414186 2.432770 6.468712 0.000000 4.552648 7.417227 7.181804 1.449814 1.328437 3.624799 6.651810 4.525861 2.568955 2.274332 2.974516 4.375177 3.825321 2.187546 5.199584 0.000000 8.443779 2.676860 3.565995 3.724700 6.032018 4.372971 2.459528 6.793139 2.409356 4.423657 2.797855 2.452306 1.385873 5.789504 1.411587 4.969195 0.000000 9.740380 4.213648 2.630383 4.931683 6.581744 6.952964 2.995271 9.000821 3.789959 6.266284 2.494175 1.483600 4.321348 7.130202 2.537324 5.260937 3.825994 0.000000 1.698842 9.513661 9.930703 3.598662 2.587628 2.838349 9.103567 1.351068 4.940833 2.436029 6.019159 7.322445 5.454699 1.411803 7.666003 3.583506 6.838607 8.497486 0.000000 3.912859 8.245088 9.119329 3.665723 4.109435 1.357468 8.108850 1.379342 4.523533 2.290595 5.867718 6.901982 4.405116 2.726235 6.810146 4.485151 5.680273 8.285030 2.350226 0.000000 7.145886 5.693104 4.897842 2.671166 3.940182 5.077983 4.673473 6.738410 2.174840 4.063476 1.089818 2.149611 3.435865 4.637305 3.405133 2.638243 3.887568 2.672586 6.036560 6.290189 0.000000 6.663977 4.702677 5.694181 2.723256 4.843457 2.337054 4.611084 4.756199 2.189224 2.755996 3.443298 3.934530 1.096617 4.191613 3.423833 4.157584 2.151647 5.417934 4.993632 3.584651 4.351822 0.000000 5.430323 7.396936 6.855796 2.214105 2.155399 4.622155 6.498771 5.606040 2.863057 3.304676 2.736464 4.062482 4.240124 3.245749 5.114784 1.085269 5.176248 4.680564 4.618357 5.553037 2.061193 4.790496 0.000000 9.100519 2.325038 3.854471 4.623177 6.924322 4.785633 2.637942 7.219349 3.412995 5.107062 3.897764 3.440839 2.159527 6.527313 2.169749 5.942561 1.100041 4.704736 7.445454 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74384 1.22400 0.97487 1.00900 1.10210 0.89449 1.78835 1.79896 1.80111 0.22769 0.22668 0.22725 0.74920 0.88569 0.90456 0.60248 0.81123 0.91907 1.13259 0.85893 0.98146 0.90767 1.35601 0.94738 1.04822 0.41778 0.18284 0.35098 1.13259 0.85893 0.98078 0.91154 1.16903 1.14160 1.04476 0.31121 0.27400 0.35648 1.15923 0.83097 0.82821 0.74662 0.98060 0.97695 1.11782 0.10632 0.10980 0.42553 1.15983 0.83023 0.89336 0.76734 1.00119 1.04250 0.85995 0.01196 0.15785 0.27651 1.15973 0.83032 0.88651 0.73829 1.08978 0.98301 0.86311 0.14361 0.03935 0.29619 1.15949 0.83052 0.90008 0.55986 1.02648 0.97395 0.98653 0.18459 0.05200 0.28782 1.15976 0.83033 0.88916 0.72955 1.10739 0.96639 0.85392 0.17261 -0.05017 0.28673 1.17437 0.81400 0.76962 0.30339 0.80611 0.96354 0.81286 -0.07751 -0.24578 0.17248 1.17429 0.81409 0.76642 0.28475 0.85958 0.88875 0.83073 0.06259 -0.01652 0.20240 1.17428 0.81393 0.74499 0.58891 0.91701 0.93012 0.80584 0.13444 0.21099 0.24771 1.17439 0.81384 0.76306 0.36142 0.93328 0.91308 0.74267 -0.08773 -0.21270 0.16999 1.17430 0.81402 0.74952 0.57492 0.94900 0.92349 0.77469 0.05225 0.10760 0.22121 1.17427 0.81398 0.75889 0.35387 0.92039 0.85105 0.84531 -0.13637 0.09338 0.22562 1.17431 0.81385 0.75862 0.41542 0.79104 0.94305 0.86549 -0.00827 -0.13655 0.21365 1.17446 0.81412 0.78370 0.44903 0.88653 0.85598 0.80792 0.10640 0.10866 0.20556 1.17437 0.81396 0.75406 0.58198 0.92915 0.95238 0.73887 0.09535 0.13968 0.21137 1.17414 0.81427 0.72454 0.72489 0.92734 0.89104 0.93504 0.17726 0.19365 0.24031 1.17433 0.81402 0.75826 0.62868 0.87852 0.90091 0.80840 0.08121 0.04978 0.22713 1.17448 0.81420 0.78471 0.48590 0.83059 0.96590 0.75209 0.19649 0.14634 0.19949 0.51729 0.24183 0.50270 0.18236 0.51185 0.22284 0.50307 0.20751 0.50183 0.23980 0.50185 0.24007 0.51530 0.26342 0.50729 0.23688 -0.1186 2.0621 -0.0813 2.0672 -165.8138 -116.8513 -120.5962 -12.1882 0.8435 -1.1231 -31.3934 17.5692 13.8242 -12.1882 0.8435 -1.1231 -34.1835 -21.7964 5.3751 -50.0388 37.9733 -0.8399 -43.1035 -7.5807 0.1201 -1.4030 -11113.6264 -1291.4504 -150.0657 -125.3305 -11.3308 -148.8683 27.0391 -24.4498 33.0323 -1925.3996 -1554.3861 -263.4314 16.6329 -5.4729 -4.1397 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 0 281.6136999999998 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.242789 0.000000 11.549441 2.274060 0.000000 5.058052 6.378740 6.493353 0.000000 3.350938 8.655648 8.552869 2.313006 0.000000 4.632505 6.973536 7.814871 2.499001 3.645033 0.000000 10.731814 1.292461 1.292443 5.721665 7.915895 6.753036 0.000000 2.713029 9.416357 10.169298 4.106262 3.766088 2.444586 9.157212 0.000000 6.471201 4.977871 5.086025 1.433411 3.682887 3.154637 4.288559 5.242970 0.000000 4.097785 7.147939 7.597472 1.409510 2.342401 1.357030 6.687037 2.720386 2.557665 0.000000 7.413441 4.792197 4.282551 2.461885 4.310547 4.513974 3.805083 6.490437 1.415386 3.783857 0.000000 8.795381 3.690187 2.876708 3.776875 5.720704 5.530784 2.549811 7.695906 2.480673 5.016073 1.416148 0.000000 7.136173 4.117272 4.831095 2.473225 4.762455 3.042896 3.766891 5.423813 1.417713 3.052284 2.454700 2.884418 0.000000 2.799794 8.492539 8.752237 2.264324 1.405423 2.485313 7.938046 2.401052 3.671520 1.438312 4.668747 6.024951 4.410649 0.000000 9.261880 2.381180 2.394689 4.238846 6.435395 5.424344 1.485409 7.781821 2.805775 5.243656 2.414705 1.427713 2.447785 6.464693 0.000000 4.627524 7.472436 7.243411 1.417714 1.337403 3.582403 6.660565 4.500962 2.545031 2.248408 3.004270 4.408063 3.789777 2.165405 5.192123 0.000000 8.532576 2.717725 3.633875 3.742017 6.042082 4.356105 2.460334 6.777103 2.425234 4.443352 2.800914 2.484513 1.400889 5.791464 1.415181 4.950065 0.000000 9.833452 4.379541 2.743211 4.974648 6.618409 6.932189 3.098094 8.987555 3.842476 6.293963 2.517262 1.515689 4.398174 7.143411 2.616866 5.299847 3.906724 0.000000 1.804695 9.526237 9.984832 3.572165 2.594065 2.828472 9.090937 1.343922 4.910803 2.403933 6.005125 7.326309 5.425611 1.411818 7.644089 3.566334 6.822194 8.495509 0.000000 3.994575 8.228851 9.163847 3.641050 4.112224 1.363860 8.080094 1.372243 4.487272 2.271189 5.824478 6.884182 4.383941 2.730102 6.776574 4.450038 5.666122 8.265651 2.334377 0.000000 7.228475 5.769410 4.961031 2.689242 3.986143 5.012194 4.692724 6.695947 2.180378 4.054686 1.094195 2.153004 3.445991 4.634132 3.403226 2.700728 3.894411 2.665265 6.017174 6.229997 0.000000 6.719576 4.754003 5.781450 2.708551 4.812737 2.337364 4.634212 4.730585 2.182201 2.757423 3.444561 3.975537 1.091318 4.165233 3.441528 4.092206 2.174027 5.488844 4.951164 3.579450 4.349164 0.000000 5.489933 7.475497 6.925346 2.195299 2.142902 4.583984 6.524263 5.581103 2.852653 3.286221 2.799352 4.116969 4.210136 3.219818 5.121710 1.086844 5.162643 4.747845 4.598786 5.520896 2.198712 4.726088 0.000000 9.195790 2.319864 3.896506 4.641305 6.932255 4.794011 2.613818 7.220508 3.426484 5.137333 3.893029 3.457330 2.173822 6.536395 2.160768 5.916314 1.092646 4.775006 7.438441 6.003744 4.986305 2.522409 6.196722 0.000000 10.552517 4.243540 2.501342 5.710380 7.423966 7.472836 3.038734 9.585500 4.530268 6.951788 3.289335 2.181006 4.929695 7.865266 2.927806 6.133092 4.265761 1.103214 9.173325 8.797204 3.480313 6.000072 5.651217 5.006074 0.000000 10.506821 4.424576 2.517921 5.633969 7.240491 7.621112 3.150352 9.695217 4.486780 6.977853 3.236485 2.175379 4.932524 7.816430 2.984779 5.909618 4.312915 1.103313 9.186608 8.967897 3.411250 6.010592 5.278290 5.079611 1.756539 0.000000 9.451796 5.442090 3.835561 4.870118 6.186367 7.039061 4.171673 8.892055 3.991472 6.228564 2.576513 2.160056 4.851036 6.883309 3.499159 4.916502 4.641140 1.103019 8.260061 8.319663 2.250608 5.914708 4.226249 5.605918 1.795230 1.795675 0.000000 4.811746 8.412887 9.581016 4.567420 5.203853 2.099035 8.426073 2.099551 5.221337 3.265291 6.581235 7.515178 4.860859 3.821894 7.229056 5.490948 6.011981 8.941939 3.302774 1.092312 7.089109 3.930008 6.547760 6.165970 9.401071 9.639635 9.089711 0.000000 0.9976581 0.1264580 0.1130392 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8293 LenP2D= 27175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1344.64894329170 -1344.59382512196 0.055118169745 -1344.97962858565 -0.385803463698 -1344.96966163688 0.009966948776 -1344.99386621859 -0.024204581710 -1345.02832084207 -0.034454623481 -1345.03182089552 -0.003500053449 -1345.03246535493 -0.000644459412 -1345.03251225505 -0.000046900118 -1345.03251972244 -0.000007467390 -1345.03252930352 -0.000009581088 -1345.03252916701 0.000000136517 -1345.03252949631 -0.000000329304 -1345.03252966345 -0.000000167135 -1345.03252967406 -0.000000010617 -1345.03252967752 -0.000000003452 -1345.03252967794 -0.000000000420 -1345.03252967795 -0.000000000016 -1345.03252967797 -0.000000000015 -1345.03252968 19 1.340624211737e+03 -6.210057595959e+03 1.997382263593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66609318e-02 8.11311500e-01 -3.19794253e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.041248582 0.024126164 0.000876757 -0.019987465 -0.092911212 0.015898731 -0.066777544 0.068023295 -0.014694403 0.008965411 0.006364156 0.000273817 0.007127268 0.005739905 0.000299036 -0.011443964 0.004751727 0.000864221 0.066503229 0.013660563 -0.000019650 -0.003467394 -0.007301094 -0.000314079 0.012577560 0.002823717 0.000653256 0.013197675 -0.000528005 0.000041208 -0.002138630 -0.001036875 -0.000169648 -0.002581579 0.001927940 0.000223198 0.011813396 -0.008513552 0.002173682 -0.017873480 0.000365961 0.000175991 0.019372681 -0.002756016 0.001056175 -0.004914192 -0.022921188 -0.001753954 -0.013743376 -0.010271007 0.001134407 -0.018093622 0.016138152 -0.003969707 -0.038628145 -0.022144643 -0.000804633 0.008078580 0.000640072 -0.000222903 -0.000918643 0.001738184 -0.001063785 0.000200712 0.004241657 -0.001401936 0.002137620 0.001546184 0.000988899 0.000735253 0.004792781 -0.000679759 0.001259471 0.000995098 0.001528295 0.001380909 0.000460470 -0.001589322 0.007058227 0.001712642 0.000020775 -0.001088539 0.008334925 0.000475332 0.092911212 0.019171399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1345.05339256516 -1345.05368418359 -0.000291618428 -1345.05368635914 -0.000002175550 -1345.05368493744 0.000001421694 -1345.05368652352 -0.000001586081 -1345.05373060443 -0.000044080901 -1345.05373089138 -0.000000286950 -1345.05373049702 0.000000394353 -1345.05373090108 -0.000000404053 -1345.05373094437 -0.000000043294 -1345.05373094537 -0.000000001003 -1345.05373094545 -0.000000000077 -1345.05373094547 -0.000000000024 -1345.05373094549 -0.000000000016 -1345.05373095 14 1.339918593048e+03 -6.182850242135e+03 1.984236308374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725402 -18.810025 -18.808893 -14.222269 -14.120535 -14.053081 -14.045771 -14.045430 -10.035162 -10.025311 -10.013752 -10.009733 -10.004609 -9.993123 -9.988559 -9.976797 -9.956883 -9.954828 -9.949400 -9.919515 -9.204185 -7.030190 -7.016797 -7.015081 -1.119760 -1.003263 -0.963233 -0.947833 -0.891806 -0.866009 -0.833675 -0.796131 -0.762897 -0.747432 -0.739727 -0.687686 -0.658668 -0.645272 -0.636560 -0.599056 -0.586104 -0.559831 -0.540294 -0.518051 -0.503872 -0.495269 -0.481878 -0.475083 -0.463894 -0.455901 -0.444298 -0.437158 -0.430217 -0.414009 -0.409971 -0.407972 -0.398403 -0.397254 -0.366098 -0.364316 -0.354510 -0.352687 -0.314678 -0.299464 -0.292742 -0.286860 -0.277834 -0.269351 -0.268760 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1.17444 0.81387 0.76136 0.39810 0.92219 0.89706 0.74311 -0.08228 -0.19019 0.16021 1.17433 0.81402 0.75105 0.58279 0.94453 0.91833 0.77036 0.06237 0.10336 0.22109 1.17427 0.81397 0.76033 0.34454 0.91895 0.85974 0.84428 -0.15697 0.09178 0.21950 1.17437 0.81387 0.75964 0.43433 0.77911 0.93580 0.85996 -0.04059 -0.14146 0.20821 1.17443 0.81412 0.78336 0.44498 0.89081 0.86576 0.80618 0.10890 0.11662 0.20205 1.17438 0.81397 0.75515 0.58571 0.92301 0.94864 0.74306 0.09425 0.13446 0.21232 1.17418 0.81429 0.72604 0.72413 0.92595 0.87452 0.93597 0.17801 0.18260 0.23693 1.17443 0.81404 0.75037 0.68666 0.84639 0.88928 0.79543 0.07300 0.05833 0.21984 1.17446 0.81419 0.78576 0.47827 0.82873 0.96948 0.75747 0.19227 0.15221 0.19798 0.51504 0.23955 0.50510 0.18338 0.51101 0.21491 0.50477 0.20149 0.50352 0.23967 0.50303 0.23419 0.51305 0.27259 0.51258 0.22521 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 Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.040968 -0.203841 -0.200254 -0.268349 -0.003907 -0.028183 0.021896 0.069114 0.493096 0.127298 -0.551634 0.402120 -0.342241 0.129620 0.216746 -0.207207 -0.384943 -0.772636 -0.307762 -0.350828 0.245407 0.311523 0.274087 0.293739 0.256814 0.262787 0.214361 0.262210 0.00000 -1.22216560e-01 7.51641175e-01 -4.83366790e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3106 1.9105 -0.1229 1.9395 -171.8203 -116.9396 -120.5573 -14.4968 1.3804 -2.0874 -35.3812 19.4995 15.8818 -14.4968 1.3804 -2.0874 -44.0679 -20.8548 0.7419 -49.2396 35.6654 -7.8367 -43.9140 -7.3305 -1.3415 0.6717 -11457.1950 -1310.2813 -170.8786 -214.1153 36.7000 -184.7596 18.0058 -14.7053 21.2334 -1947.6495 -1580.7135 -264.3647 -5.6602 -10.2380 -15.7752 0 -1345.0537309 4.05E-9 4.467E-5 -26.3050934,14.4973968,11.8076966,-10.778,1.0263261,-1.5519093 C01[X(C12H8Cl1N5O2)] -0.1222166 0.7516412 -0.0483367 @ 0.000042236 0.000046082 -0.000012736 -0.000022340 -0.000057238 0.000008605 -0.000045068 0.000055220 -0.000005852 0.000001344 -0.000062937 -0.000019499 -0.000006598 -0.000099990 -0.000041633 0.000100971 -0.000034288 -0.000003620 0.000034181 -0.000026828 0.000003568 0.000024965 0.000094596 -0.000040704 0.000070772 0.000021422 0.000018662 0.000000888 0.000063380 -0.000018795 -0.000038847 -0.000015754 0.000002843 0.000082351 0.000048696 0.000002310 0.000012641 -0.000019134 0.000007160 -0.000109273 0.000081935 0.000018360 -0.000034076 -0.000016779 0.000000254 0.000030240 0.000087782 0.000008938 -0.000008645 0.000031372 -0.000013861 0.000000276 -0.000045761 -0.000010698 0.000032462 -0.000151286 0.000049728 -0.000154413 -0.000030946 0.000069068 -0.000015245 0.000009207 -0.000007242 -0.000006996 -0.000000975 -0.000009625 -0.000017656 -0.000013927 0.000011668 0.000015516 -0.000004137 0.000005890 -0.000010031 0.000002301 0.000000214 -0.000010641 0.000010602 0.000008710 0.000006940 0.000011031 -0.000003450 0.000024044 0.000016352 -0.000028261 281.6136999999998 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264780 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6136999999998 0 1 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32521.inp" -scrdir="/scratch/" chk=000264780-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 000264780 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000188 0.000049 0.022740 0.004360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.414201e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.6416495020 224 524 224 74 74 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 28 28 28 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 0 281.6136999999998 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.242789 0.000000 11.549440 2.274061 0.000000 5.058052 6.378740 6.493352 0.000000 3.350938 8.655648 8.552869 2.313006 0.000000 4.632505 6.973536 7.814871 2.499001 3.645033 0.000000 10.731814 1.292462 1.292443 5.721665 7.915895 6.753036 0.000000 2.713029 9.416356 10.169298 4.106261 3.766088 2.444585 9.157212 0.000000 6.471200 4.977872 5.086026 1.433410 3.682886 3.154637 4.288560 5.242969 0.000000 4.097785 7.147940 7.597471 1.409510 2.342400 1.357031 6.687037 2.720386 2.557664 0.000000 7.413440 4.792197 4.282551 2.461885 4.310546 4.513974 3.805084 6.490437 1.415385 3.783856 0.000000 8.795381 3.690187 2.876707 3.776875 5.720704 5.530785 2.549811 7.695906 2.480673 5.016073 1.416148 0.000000 7.136172 4.117272 4.831095 2.473225 4.762454 3.042896 3.766891 5.423812 1.417714 3.052284 2.454699 2.884418 0.000000 2.799794 8.492539 8.752236 2.264324 1.405423 2.485313 7.938046 2.401052 3.671519 1.438311 4.668747 6.024951 4.410648 0.000000 9.261879 2.381181 2.394689 4.238845 6.435395 5.424344 1.485410 7.781820 2.805775 5.243655 2.414705 1.427714 2.447784 6.464692 0.000000 4.627523 7.472436 7.243411 1.417714 1.337403 3.582403 6.660566 4.500962 2.545030 2.248408 3.004270 4.408063 3.789777 2.165404 5.192122 0.000000 8.532576 2.717725 3.633875 3.742017 6.042082 4.356105 2.460334 6.777103 2.425235 4.443353 2.800914 2.484514 1.400890 5.791464 1.415181 4.950065 0.000000 9.833452 4.379542 2.743211 4.974648 6.618409 6.932189 3.098095 8.987555 3.842477 6.293963 2.517263 1.515689 4.398174 7.143410 2.616867 5.299846 3.906724 0.000000 1.804694 9.526237 9.984832 3.572165 2.594065 2.828472 9.090938 1.343922 4.910803 2.403933 6.005124 7.326310 5.425611 1.411818 7.644089 3.566334 6.822195 8.495509 0.000000 3.994574 8.228851 9.163847 3.641050 4.112224 1.363859 8.080095 1.372242 4.487272 2.271189 5.824478 6.884182 4.383941 2.730102 6.776573 4.450038 5.666122 8.265651 2.334377 0.000000 7.228475 5.769411 4.961031 2.689242 3.986143 5.012194 4.692725 6.695947 2.180378 4.054685 1.094196 2.153004 3.445991 4.634131 3.403226 2.700727 3.894412 2.665265 6.017174 6.229997 0.000000 6.719576 4.754003 5.781449 2.708550 4.812736 2.337365 4.634213 4.730584 2.182201 2.757423 3.444560 3.975537 1.091317 4.165232 3.441527 4.092205 2.174027 5.488844 4.951164 3.579450 4.349164 0.000000 5.489933 7.475497 6.925345 2.195299 2.142902 4.583984 6.524263 5.581102 2.852651 3.286221 2.799351 4.116968 4.210136 3.219818 5.121709 1.086844 5.162643 4.747844 4.598786 5.520896 2.198711 4.726087 0.000000 9.195790 2.319864 3.896505 4.641305 6.932255 4.794012 2.613818 7.220508 3.426485 5.137333 3.893029 3.457330 2.173822 6.536395 2.160767 5.916314 1.092646 4.775006 7.438442 6.003744 4.986306 2.522409 6.196722 0.000000 10.552516 4.243540 2.501341 5.710380 7.423965 7.472836 3.038734 9.585500 4.530268 6.951788 3.289336 2.181006 4.929695 7.865266 2.927806 6.133092 4.265761 1.103215 9.173325 8.797204 3.480314 6.000071 5.651217 5.006074 0.000000 10.506820 4.424576 2.517920 5.633969 7.240491 7.621112 3.150352 9.695217 4.486780 6.977852 3.236485 2.175378 4.932523 7.816430 2.984779 5.909618 4.312915 1.103312 9.186607 8.967896 3.411249 6.010591 5.278289 5.079611 1.756539 0.000000 9.451796 5.442091 3.835561 4.870117 6.186367 7.039061 4.171673 8.892055 3.991472 6.228564 2.576513 2.160056 4.851036 6.883309 3.499159 4.916502 4.641140 1.103019 8.260061 8.319663 2.250608 5.914707 4.226249 5.605918 1.795230 1.795675 0.000000 4.811745 8.412887 9.581016 4.567419 5.203852 2.099034 8.426073 2.099551 5.221336 3.265291 6.581234 7.515178 4.860858 3.821893 7.229055 5.490947 6.011981 8.941938 3.302774 1.092312 7.089108 3.930008 6.547760 6.165970 9.401070 9.639634 9.089711 0.000000 C12H8ClN5O2 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 0 281.6136999999998 AuxInfo=1/0/N:18,13,17,11,20,16,12,9,15,14,19,10,1,8,6,5,4,7,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:28ClO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s6;s9;s11;s9;s5s10;s7s12;s4s5;s13s15;s12;s1s8s14;s6s8;s11;s13;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9976580 0.1264580 0.1130392 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= 9870 NPrTT= 51164 LenC2= 8293 LenP2D= 27175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1344.65821397379 -1344.52992020751 0.128293766273 -1344.99996853521 -0.470048327696 -1344.94325613632 0.056712398885 -1344.97115252665 -0.027896390325 -1345.04833289579 -0.077180369137 -1345.05215938547 -0.003826489688 -1345.05351929158 -0.001359906109 -1345.05364747751 -0.000128185929 -1345.05365982639 -0.000012348881 -1345.05372118250 -0.000061356110 -1345.05372089847 0.000000284033 -1345.05372140244 -0.000000503970 -1345.05372130316 0.000000099278 -1345.05372154721 -0.000000244049 -1345.05372159255 -0.000000045338 -1345.05372159325 -0.000000000703 -1345.05372159329 -0.000000000031 -1345.05372159333 -0.000000000041 -1345.05372159 19 1.339918637938e+03 -6.182850338673e+03 1.984236329639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236405. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 9.20D+02 1.79D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 5.67D+02 7.12D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 2.38D+00 2.34D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 2.56D-03 6.39D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 7.14D-07 8.43D-05. 23 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 8.42D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 1.46D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.964 0.346 192.942 -0.346 0.634 75.103 619.118 -2.525 491.070 -1.874 1.838 119.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.700S Tue Mar 6 00:02:28 2018 -100.72540 -18.81003 -18.80889 -14.22227 -14.12053 -14.05308 -14.04577 -14.04543 -10.03516 -10.02531 -10.01375 -10.00973 -10.00460 -9.99312 -9.98856 -9.97680 -9.95688 -9.95483 -9.94940 -9.91952 -9.20419 -7.03019 -7.01680 -7.01508 -1.11976 -1.00326 -0.96323 -0.94783 -0.89181 -0.86601 -0.83367 -0.79613 -0.76290 -0.74743 -0.73973 -0.68769 -0.65867 -0.64527 -0.63656 -0.59906 -0.58610 -0.55983 -0.54029 -0.51805 -0.50387 -0.49527 -0.48188 -0.47508 -0.46389 -0.45590 -0.44430 -0.43716 -0.43022 -0.41401 -0.40997 -0.40797 -0.39840 -0.39725 -0.36610 -0.36432 -0.35451 -0.35269 -0.31468 -0.29946 -0.29274 -0.28686 -0.27783 -0.26935 -0.26876 -0.26602 -0.26363 -0.25401 -0.24574 -0.24109 -0.15015 -0.11715 -0.09436 -0.08372 -0.06764 -0.03717 -0.03173 0.03651 0.04931 0.05223 0.06043 0.07593 0.08253 0.08718 0.10589 0.11379 0.11536 0.12678 0.13243 0.14074 0.14302 0.15435 0.16337 0.17415 0.17667 0.18141 0.18717 0.19628 0.20669 0.21827 0.22172 0.22268 0.23016 0.24513 0.24802 0.25103 0.25630 0.26519 0.26804 0.28521 0.28643 0.29852 0.30240 0.30921 0.31702 0.32140 0.32733 0.33519 0.33948 0.34340 0.34814 0.35504 0.35947 0.36663 0.37942 0.38419 0.39416 0.39592 0.40080 0.42796 0.44997 0.45166 0.45399 0.46349 0.47679 0.48229 0.49257 0.52047 0.52844 0.53888 0.54706 0.55199 0.55861 0.56737 0.58054 0.58477 0.59422 0.60592 0.61335 0.62465 0.64678 0.65246 0.66083 0.67626 0.67995 0.69568 0.70515 0.70827 0.72244 0.73504 0.75208 0.77545 0.80297 0.82495 0.83421 0.84850 0.86052 0.87056 0.88651 0.89583 0.91335 0.92243 0.94690 0.96964 0.98776 1.03033 1.05888 1.06916 1.07576 1.08225 1.09051 1.11510 1.14196 1.16512 1.18816 1.24797 1.28722 1.30390 1.34372 1.37458 1.38416 1.41559 1.44471 1.48471 1.56048 1.73549 5.85726 5.88128 5.89177 8.82126 22.24198 22.32387 22.42339 22.45458 22.50763 22.52504 22.54523 22.60684 22.61470 22.65499 22.68934 22.74420 31.33156 31.44256 31.47101 31.48475 31.51391 41.44422 41.54540 217.72616 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 Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.040974 -0.203841 -0.200259 -0.268332 -0.003909 -0.028129 0.021902 0.069113 0.493025 0.127228 -0.551625 0.402147 -0.342185 0.129612 0.216706 -0.207177 -0.384920 -0.772657 -0.307761 -0.350822 0.245404 0.311518 0.274072 0.293731 0.256816 0.262792 0.214368 0.262208 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 N N N C C C C C C C C C C C C 0.040974 -0.203841 -0.200259 -0.268332 -0.003909 -0.028129 0.021902 0.069113 0.493025 0.127228 -0.306221 0.402147 -0.030666 0.129612 0.216706 0.066895 -0.091188 -0.038680 -0.307761 -0.088614 0.00000 -1.08994659e-01 -7.55014480e-01 1.97778624e-02 3.33963659e+02 3.45863078e-01 1.92941513e+02 -3.45905066e-01 6.33813828e-01 7.51032978e+01 -5.8210 -1.8914 -0.0017 -0.0017 -0.0015 5.5600 18.6495 25.3225 33.6838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5881 25.2946 33.6808 68.2548 97.7834 151.5631 176.0939 196.2560 206.1405 225.3999 238.3548 261.3685 271.3421 312.4180 340.1368 382.4277 395.0754 442.4045 458.0786 514.3827 534.7916 553.2710 558.7253 576.1967 612.7139 625.2132 644.1517 659.3879 673.4844 682.4426 733.2522 765.5302 787.7567 799.2792 836.7977 853.8929 858.7888 880.4365 896.0690 918.6174 993.6564 996.8214 1039.0692 1043.0006 1065.6541 1108.0496 1129.2330 1163.2903 1171.3418 1197.6317 1206.8521 1246.0182 1263.4651 1286.5489 1307.0304 1311.1552 1360.5155 1370.3403 1385.6201 1397.0452 1407.1249 1424.5112 1449.6911 1453.4828 1469.8411 1489.6385 1502.1139 1554.7284 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