Gaussian 09 GINC-KIMIK2065 CBGUSER 000295095 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 245.61959999999988 0 1 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7864.inp" -scrdir="/scratch/" chk=000295095.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 000295095 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 16 11 4 11 21 5 7 8 10 7 9 13 19 9 20 22 23 24 25 12 14 15 26 27 28 16 29 17 30 18 18 31 32 1.7239 1.2138 1.4353 1.4064 1.0235 1.422 1.4003 1.3984 1.4958 1.4034 1.4003 1.4939 1.0959 1.3974 1.0903 1.0869 1.0989 1.0988 1.0997 1.5063 1.3998 1.4003 1.1002 1.1002 1.0969 1.3965 1.091 1.3993 1.0919 1.3981 1.3979 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 11 3 3 5 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 5 5 5 23 23 24 2 2 3 11 11 14 6 6 6 26 26 27 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 21 21 5 7 7 8 10 10 9 13 13 6 19 19 9 20 20 8 22 22 23 24 25 24 25 25 3 12 12 14 15 15 26 27 28 27 28 28 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 126.3765 115.7784 117.8376 118.4476 121.2297 120.3223 118.2784 122.1747 119.547 119.642 119.4191 120.9388 120.3249 120.285 119.39 121.5045 119.421 119.0745 119.9278 120.3511 119.7212 111.7259 111.7329 111.9433 108.674 106.2181 106.2312 124.1714 123.121 112.7035 120.3387 118.7919 120.8369 111.1075 111.1762 112.9346 106.8915 107.217 107.2106 118.1729 121.108 120.7122 119.7812 119.9526 120.2625 118.8648 119.0124 122.1227 120.3503 119.8523 119.7967 118.7332 120.5129 120.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 21 21 4 4 21 21 3 3 7 7 3 3 5 5 4 4 10 10 4 4 4 8 8 8 9 9 13 13 7 7 13 13 7 7 7 9 9 9 5 5 20 20 2 2 3 3 11 11 15 15 11 11 14 14 12 12 29 29 12 12 30 30 1 1 14 14 15 15 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 7 5 7 2 12 2 12 8 10 8 10 6 19 6 19 9 20 9 20 23 24 25 23 24 25 4 19 4 19 8 22 8 22 26 27 28 26 27 28 6 22 6 22 14 15 14 15 16 29 16 29 17 30 17 30 1 18 1 18 18 31 18 31 17 32 17 32 16 32 16 32 177.2885 -2.9532 -1.6892 178.0691 -0.8346 179.8811 178.1244 -1.1599 179.6684 -0.3584 -0.0922 179.8811 -179.6991 0.3925 0.0547 -179.8537 0.0615 -179.9639 -179.9125 0.0621 -60.1751 61.822 -179.1659 119.7978 -118.2051 0.8071 0.0156 179.9249 179.9593 -0.1314 -0.0468 179.9679 -179.9896 0.0251 -60.562 58.3558 178.9174 119.3809 -121.7013 -1.1396 0.0074 179.9928 -179.9672 0.0182 116.3732 -61.5724 -64.3339 117.7205 -178.4334 0.6222 -0.5303 178.5254 178.5386 -0.7622 0.6036 -178.6972 -179.7899 0.1107 1.1506 -178.9489 -0.248 -179.9417 179.0506 -0.6431 -179.8671 -0.1665 0.2324 179.9331 -0.1621 -179.8621 179.5318 -0.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 49874 LenC2= 8541 LenP2D= 27510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00822 0.00844 0.01205 0.01413 0.01475 0.01567 0.01584 0.01701 0.01769 0.01921 0.02040 0.02070 0.02091 0.02102 0.02102 0.02104 0.02107 0.02111 0.02117 0.02120 0.02122 0.02135 0.02251 0.04762 0.06964 0.07176 0.07264 0.07267 0.14737 0.15635 0.15796 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16030 0.16093 0.20270 0.21945 0.22372 0.22676 0.23042 0.23530 0.23770 0.24671 0.24985 0.24993 0.25016 0.25394 0.26446 0.28672 0.32873 0.32954 0.33233 0.33659 0.33690 0.33730 0.33791 0.33808 0.33987 0.34019 0.34579 0.34658 0.34733 0.34745 0.34786 0.35170 0.36853 0.40365 0.41218 0.41902 0.42026 0.43088 0.43840 0.44268 0.45219 0.45499 0.45697 0.45747 0.45959 0.46060 0.48246 0.52733 0.88399 RFO step: Lambda=-8.20451676D-07. 1 2 3 0.00171761 0.00000442 0.00000000 0.00000227 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45131 2.39976 2.69694 2.63329 1.92991 2.70683 2.67801 2.66634 2.87303 2.67650 2.67398 2.87061 2.06408 2.67126 2.07218 2.07112 2.09596 2.09658 2.08303 2.85821 2.68498 2.67932 2.09022 2.08992 2.08532 2.65752 2.06931 2.66389 2.06748 2.66014 2.67446 2.06889 2.06658 2.25260 2.00560 2.02368 2.04168 2.13476 2.10674 2.05444 2.12236 2.10638 2.07421 2.09320 2.11578 2.10581 2.07332 2.10403 2.12487 2.07234 2.08597 2.10029 2.09171 2.09119 1.96233 1.96118 1.92813 1.88154 1.86264 1.86252 2.16675 2.10933 2.00700 2.14922 2.04819 2.08526 1.94117 1.94136 1.94620 1.86610 1.88246 1.88320 2.07526 2.12734 2.07936 2.10141 2.06173 2.12000 2.07015 2.07678 2.13619 2.10496 2.09600 2.08223 2.06302 2.10444 2.11567 3.12531 -0.02019 0.04140 -3.10410 -0.06658 3.09139 3.01683 -0.10838 3.13526 -0.00420 -0.00250 3.14123 -3.13370 0.01430 0.00385 -3.13134 0.00007 -3.14090 3.13955 -0.00142 -1.05392 1.07265 -3.13268 2.08987 -2.06675 0.01111 -0.00267 3.13240 3.13971 -0.00840 0.00025 -3.14015 3.14105 0.00064 -1.05993 1.01813 3.12123 2.08247 -2.12265 -0.01956 0.00105 3.14145 -3.14117 -0.00076 2.70981 -0.39731 -0.44757 2.72849 -3.12791 -0.03985 -0.02149 3.06657 3.13235 0.00044 0.02391 -3.10800 3.13385 0.00482 0.04430 -3.08473 -0.00938 3.13405 3.12220 -0.01756 -3.11939 0.01109 0.00960 3.14007 -0.00729 -3.13769 3.13248 0.00208 -0.00008 0.00029 -0.00018 -0.00011 0.00001 0.00010 -0.00001 0.00001 0.00011 0.00010 0.00001 0.00009 0.00000 0.00009 0.00003 0.00004 0.00005 0.00004 0.00001 0.00004 -0.00016 0.00007 0.00002 0.00001 0.00004 0.00017 0.00009 -0.00001 0.00003 0.00007 0.00003 0.00000 0.00005 0.00002 0.00004 -0.00006 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00004 0.00015 -0.00005 -0.00010 0.00000 -0.00005 0.00005 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00009 0.00004 -0.00013 -0.00006 0.00004 0.00002 0.00007 0.00011 -0.00018 0.00002 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00010 0.00002 0.00000 0.00009 -0.00004 0.00005 0.00010 0.00013 0.00009 0.00006 0.00001 0.00009 0.00006 0.00007 0.00010 0.00009 0.00007 0.00045 -0.00016 0.00019 0.00007 0.00007 0.00009 0.00020 0.00010 0.00013 0.00004 0.00013 -0.00002 0.00003 0.00009 0.00017 0.00019 -0.00032 0.00002 -0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00016 -0.00006 0.00007 0.00009 0.00016 0.00048 -0.00062 -0.00065 0.00060 0.00003 0.00001 0.00002 -0.00013 0.00001 0.00005 0.00005 0.00020 -0.00018 0.00001 -0.00011 0.00028 -0.00016 0.00016 0.00015 -0.00031 0.00000 0.00004 -0.00004 0.00019 -0.00013 -0.00006 0.00000 0.00022 -0.00091 -0.00068 0.00012 0.00104 0.00104 0.00196 0.00028 0.00028 0.00006 0.00006 -0.00033 -0.00060 -0.00010 -0.00037 -0.00002 -0.00002 -0.00002 -0.00002 0.00010 0.00007 0.00009 0.00009 0.00006 0.00009 0.00009 0.00037 -0.00006 0.00022 -0.00005 -0.00010 0.00010 0.00005 -0.00002 0.00002 0.00001 -0.00017 -0.00013 -0.00014 0.00002 0.00006 0.00002 0.00006 -0.00342 -0.00285 -0.00431 -0.00373 0.00038 0.00106 -0.00019 0.00049 -0.00025 -0.00057 0.00032 0.00001 0.00003 0.00000 -0.00064 -0.00067 -0.00026 -0.00014 0.00007 0.00019 0.00004 -0.00013 0.00007 -0.00010 0.00007 0.00023 -0.00006 0.00011 -0.00030 0.00024 -0.00039 -0.00024 0.00002 0.00016 -0.00003 -0.00005 0.00024 0.00012 -0.00007 0.00020 0.00000 0.00011 0.00003 0.00005 0.00006 0.00003 -0.00001 -0.00017 -0.00030 -0.00002 0.00000 -0.00003 0.00004 0.00024 0.00020 -0.00013 0.00005 0.00005 0.00005 -0.00001 0.00007 -0.00002 0.00019 -0.00013 0.00009 -0.00012 0.00003 -0.00009 0.00004 0.00005 -0.00010 0.00003 0.00007 0.00005 -0.00013 0.00009 0.00004 -0.00010 0.00006 0.00007 -0.00007 0.00000 0.00014 -0.00008 -0.00023 -0.00014 0.00006 0.00026 0.00057 -0.00057 0.00000 0.00041 -0.00060 0.00019 -0.00011 -0.00004 -0.00015 0.00007 0.00012 0.00014 0.00030 0.00048 -0.00081 -0.00028 0.00010 0.00018 0.00019 0.00038 -0.00057 0.00012 -0.00004 -0.00008 0.00027 -0.00024 -0.00003 0.00171 0.00141 0.00095 0.00065 -0.00030 -0.00038 0.00048 0.00040 0.00001 0.00026 0.00031 0.00056 -0.00018 -0.00059 -0.00049 -0.00091 0.00029 -0.00004 0.00004 -0.00029 0.00008 -0.00005 0.00007 0.00034 0.00021 0.00033 0.00007 0.00049 0.00030 0.00072 0.00052 0.00024 0.00029 0.00001 -0.00102 -0.00104 -0.00099 -0.00078 -0.00080 -0.00075 -0.00072 -0.00044 -0.00038 -0.00010 0.00007 0.00010 0.00017 0.00019 0.00087 0.00013 0.00083 0.00009 -0.00066 0.00038 -0.00065 0.00040 -0.00085 -0.00039 -0.00017 0.00028 0.00000 0.00034 -0.00108 -0.00074 0.00021 0.00056 -0.00025 0.00010 0.00044 0.00009 0.00010 -0.00025 -0.00048 0.00024 -0.00050 -0.00022 0.00002 0.00026 -0.00007 0.00000 0.00033 0.00025 0.00002 0.00026 0.00002 0.00020 0.00009 0.00012 0.00016 0.00012 0.00006 0.00028 -0.00046 0.00017 0.00007 0.00004 0.00013 0.00044 0.00030 0.00000 0.00009 0.00018 0.00004 0.00001 0.00017 0.00015 0.00038 -0.00045 0.00011 -0.00018 0.00006 -0.00011 0.00005 0.00005 -0.00012 -0.00001 0.00013 0.00005 -0.00012 0.00007 0.00005 -0.00015 0.00011 0.00006 -0.00007 0.00000 0.00018 -0.00004 -0.00039 -0.00020 0.00013 0.00035 0.00072 -0.00010 -0.00063 -0.00024 0.00001 0.00021 -0.00011 -0.00002 -0.00028 0.00008 0.00017 0.00019 0.00050 0.00031 -0.00080 -0.00040 0.00037 0.00002 0.00035 0.00052 -0.00088 0.00011 0.00000 -0.00012 0.00047 -0.00038 -0.00009 0.00171 0.00163 0.00005 -0.00003 -0.00018 0.00066 0.00152 0.00235 0.00029 0.00054 0.00037 0.00062 -0.00051 -0.00119 -0.00059 -0.00127 0.00027 -0.00007 0.00003 -0.00031 0.00018 0.00002 0.00016 0.00043 0.00027 0.00042 0.00016 0.00086 0.00025 0.00094 0.00047 0.00015 0.00038 0.00006 -0.00103 -0.00102 -0.00098 -0.00095 -0.00093 -0.00089 -0.00070 -0.00037 -0.00036 -0.00003 -0.00335 -0.00275 -0.00414 -0.00354 0.00125 0.00120 0.00063 0.00059 -0.00091 -0.00018 -0.00032 0.00040 -0.00082 -0.00039 -0.00081 -0.00038 -0.00026 0.00020 -0.00101 -0.00055 0.00025 0.00043 -0.00018 0.00000 0.00051 0.00033 0.00005 -0.00013 3.45083 2.40001 2.69644 2.63307 1.92993 2.70709 2.67795 2.66635 2.87337 2.67676 2.67400 2.87087 2.06410 2.67147 2.07228 2.07124 2.09612 2.09669 2.08308 2.85849 2.68452 2.67949 2.09029 2.08996 2.08545 2.65795 2.06961 2.66388 2.06757 2.66032 2.67449 2.06891 2.06675 2.25275 2.00598 2.02323 2.04179 2.13459 2.10680 2.05434 2.12241 2.10643 2.07409 2.09319 2.11591 2.10587 2.07320 2.10411 2.12492 2.07219 2.08608 2.10035 2.09164 2.09119 1.96251 1.96113 1.92773 1.88134 1.86277 1.86287 2.16746 2.10923 2.00636 2.14898 2.04820 2.08548 1.94106 1.94134 1.94592 1.86618 1.88262 1.88339 2.07576 2.12765 2.07856 2.10102 2.06210 2.12002 2.07050 2.07730 2.13531 2.10507 2.09600 2.08211 2.06349 2.10406 2.11558 3.12702 -0.01856 0.04144 -3.10413 -0.06676 3.09205 3.01835 -0.10603 3.13555 -0.00366 -0.00213 -3.14134 -3.13421 0.01311 0.00326 -3.13261 0.00034 -3.14097 3.13958 -0.00173 -1.05374 1.07267 -3.13252 2.09030 -2.06648 0.01152 -0.00251 3.13326 3.13995 -0.00746 0.00072 -3.14001 3.14143 0.00070 -1.06097 1.01711 3.12025 2.08152 -2.12358 -0.02045 0.00035 3.14108 -3.14153 -0.00080 2.70647 -0.40005 -0.45171 2.72495 -3.12666 -0.03865 -0.02085 3.06716 3.13144 0.00026 0.02359 -3.10759 3.13303 0.00443 0.04349 -3.08511 -0.00964 3.13425 3.12119 -0.01811 -3.11914 0.01152 0.00942 3.14008 -0.00678 -3.13737 3.13253 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000052 0.007814 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.063739e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 16 11 4 11 21 5 7 8 10 7 9 13 19 9 20 22 23 24 25 12 14 15 26 27 28 16 29 17 30 18 18 31 32 1.8264 1.2699 1.4272 1.3935 1.0213 1.4324 1.4171 1.411 1.5203 1.4163 1.415 1.5191 1.0923 1.4136 1.0966 1.096 1.1091 1.1095 1.1023 1.5125 1.4208 1.4178 1.1061 1.1059 1.1035 1.4063 1.095 1.4097 1.0941 1.4077 1.4153 1.0948 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 11 3 3 5 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 5 5 5 23 23 24 2 2 3 11 11 14 6 6 6 26 26 27 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 21 21 5 7 7 8 10 10 9 13 13 6 19 19 9 20 20 8 22 22 23 24 25 24 25 25 3 12 12 14 15 15 26 27 28 27 28 28 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 129.0646 114.9122 115.9485 116.9795 122.313 120.7071 117.711 121.6022 120.6867 118.8434 119.9315 121.2251 120.6542 118.7925 120.5522 121.7463 118.7366 119.5172 120.3377 119.846 119.8163 112.4331 112.3673 110.4736 107.8042 106.7214 106.7145 124.1454 120.8555 114.9924 123.1413 117.3528 119.4768 111.2207 111.2316 111.5091 106.9199 107.8569 107.8994 118.9037 121.8877 119.1387 120.4022 118.1284 121.467 118.6106 118.9907 122.3948 120.6051 120.092 119.3027 118.2024 120.5756 121.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 21 21 4 4 21 21 3 3 7 7 3 3 5 5 4 4 10 10 4 4 4 8 8 8 9 9 13 13 7 7 13 13 7 7 7 9 9 9 5 5 20 20 2 2 3 3 11 11 15 15 11 11 14 14 12 12 29 29 12 12 30 30 1 1 14 14 15 15 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 7 5 7 2 12 2 12 8 10 8 10 6 19 6 19 9 20 9 20 23 24 25 23 24 25 4 19 4 19 8 22 8 22 26 27 28 26 27 28 6 22 6 22 14 15 14 15 16 29 16 29 17 30 17 30 1 18 1 18 18 31 18 31 17 32 17 32 16 32 16 179.067 -1.1566 2.3719 -177.8516 -3.815 177.1237 172.8515 -6.2098 179.6372 -0.2407 -0.1431 -180.021 -179.5477 0.8193 0.2206 -179.4124 0.0041 -179.9605 179.8832 -0.0815 -60.385 61.4582 -179.4894 119.7407 -118.4161 0.6364 -0.1531 179.4734 179.892 -0.4815 0.0143 -179.9176 179.9687 0.0367 -60.7297 58.3347 178.8333 119.3165 -121.6191 -1.1205 0.06 179.992 -179.9756 -0.0436 155.2609 -22.7639 -25.644 156.3312 -179.2158 -2.2832 -1.2311 175.7015 179.4702 0.0252 1.37 -178.0751 179.5565 0.2764 2.5383 -176.7418 -0.5373 179.5677 178.8889 -1.0061 -178.7277 0.6355 0.5498 179.913 -0.4177 -179.7766 179.4782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.076299 0.000000 5.579038 2.317046 0.000000 6.881640 2.943335 1.435342 0.000000 7.467964 4.347168 2.454998 1.422045 0.000000 9.080567 4.144902 3.753288 2.432020 2.826860 0.000000 7.790482 2.808784 2.470880 1.400311 2.448216 1.403365 0.000000 8.797880 5.285562 3.725696 2.421117 1.398367 2.422024 2.791589 0.000000 9.527328 5.217015 4.238134 2.802969 2.439358 1.400322 2.423673 1.397409 0.000000 6.973151 5.156331 2.902282 2.554366 1.495753 4.322266 3.831864 2.501122 3.798495 0.000000 5.211264 1.213788 1.406361 2.536235 3.789156 4.399334 2.996767 4.953348 5.208603 4.298540 0.000000 3.984668 2.395910 2.425317 3.812931 4.853609 5.876057 4.479179 6.150728 6.587951 4.960132 1.506331 0.000000 10.140241 4.754672 4.972646 3.793352 4.320734 1.493924 2.502166 3.797851 2.518685 5.816190 5.323165 6.828953 0.000000 2.691895 3.443691 3.062943 4.432813 5.279632 6.592941 5.240965 6.611200 7.180908 5.147090 2.521638 1.399817 7.616452 0.000000 4.501026 3.072466 3.476841 4.797763 5.828057 6.752925 5.374488 7.104106 7.509001 5.892676 2.502373 1.400342 7.618061 2.435170 0.000000 1.723906 4.647542 4.362657 5.764416 6.527496 7.970482 6.610756 7.891164 8.531321 6.204035 3.789136 2.399059 8.992027 1.396472 2.777121 0.000000 3.989626 4.397183 4.671851 6.056753 6.982359 8.110652 6.725993 8.311702 8.814132 6.836622 3.792175 2.421909 9.001938 2.812973 1.399328 2.405782 0.000000 2.695236 5.055684 5.042562 6.477037 7.296509 8.658623 7.269153 8.670815 9.279870 6.982524 4.307063 2.801222 9.628269 2.445613 2.426736 1.398072 1.397902 0.000000 7.649727 2.075534 2.711758 2.170159 3.443725 2.163295 1.095876 3.887443 3.413756 4.721499 2.679176 4.173189 2.697316 5.043478 4.974457 6.385844 6.342956 6.959999 0.000000 9.399330 6.328005 4.605773 3.413011 2.154533 3.404238 3.881821 1.090286 2.149936 2.694585 5.908540 7.007741 4.666832 7.376227 7.952891 8.597367 9.098488 9.397619 4.977646 0.000000 5.098506 3.198287 1.023499 2.094165 2.579078 4.524671 3.358986 3.969569 4.762794 2.448187 2.090385 2.512951 5.844632 2.847415 3.536429 4.003401 4.526130 4.728057 3.720315 4.671424 0.000000 10.573968 6.219751 5.324939 3.889848 3.417049 2.163431 3.412355 2.154107 1.086914 4.654993 6.277343 7.670398 2.739209 8.256473 8.577466 9.609543 9.891003 10.366783 4.314903 2.466115 5.829913 0.000000 6.817663 5.126296 2.900454 2.888441 2.159113 4.845098 4.204955 3.236572 4.453063 1.098910 4.188220 4.665158 6.313338 4.980448 5.383621 5.913671 6.261957 6.505967 4.981838 3.460204 2.296705 5.334584 0.000000 6.160979 5.187155 2.917325 2.899168 2.159114 4.846182 4.213145 3.227222 4.446762 1.098799 4.229933 4.697700 6.314584 4.593153 5.767041 5.598979 6.593777 6.529571 4.994411 3.444169 2.292158 5.324862 1.785550 0.000000 7.837546 6.210300 3.989046 3.470036 2.162401 4.825938 4.610580 2.603758 4.000366 1.099705 5.390128 6.048213 6.293890 6.181038 6.953245 7.183539 7.857578 7.969255 5.589166 2.327460 3.537489 4.658062 1.758407 1.758469 0.000000 9.963382 4.692662 5.180037 4.145166 4.824232 2.150843 2.822779 4.436223 3.243183 6.296481 5.365885 6.839445 1.100224 7.524579 7.704830 8.897918 9.057642 9.602055 2.755199 5.331036 6.090924 3.496400 6.861749 6.628273 6.841429 0.000000 10.372956 4.619476 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97435 1.00991 1.08754 0.92616 1.79934 1.80227 1.78741 0.22720 0.22752 0.22796 0.88453 0.91565 0.73505 0.86590 0.95886 0.61381 1.13243 0.85924 0.97109 0.84251 1.30984 1.06365 1.04351 0.40235 0.24302 0.33212 1.15917 0.83108 0.82292 0.76586 0.97095 1.02807 1.11051 0.14808 0.24479 0.40874 1.17436 0.81392 0.76108 0.34124 0.79996 0.93230 0.85167 -0.07356 -0.05543 0.13368 1.17430 0.81397 0.75087 0.36752 0.92314 0.87081 0.82165 -0.08225 -0.07550 0.13356 1.17438 0.81396 0.75817 0.37525 0.92284 0.88100 0.79094 -0.26871 -0.07598 0.12384 1.17429 0.81393 0.74556 0.58499 0.93357 0.90109 0.81693 0.06616 0.21239 0.23591 1.17437 0.81401 0.75402 0.52378 0.91998 0.90292 0.80569 0.05781 0.20363 0.24275 1.17435 0.81403 0.75129 0.53373 0.93674 0.88951 0.80852 0.21000 0.14225 0.21819 1.17415 0.81428 0.72191 0.73190 0.93331 0.89863 0.92001 0.27606 0.17775 0.20867 1.17443 0.81393 0.78773 0.26185 0.91044 0.83623 0.78200 0.09617 0.09163 0.14744 1.17432 0.81384 0.75588 0.43216 0.90274 0.79125 0.92840 -0.06638 0.19713 -0.22342 1.17416 0.81428 0.72416 0.72589 0.92528 0.90125 0.92402 0.23642 0.18165 0.22257 1.17432 0.81397 0.74846 0.53547 0.89976 0.79734 0.94271 0.07396 0.21352 0.19192 1.17436 0.81401 0.75292 0.55004 0.90875 0.77792 0.94038 0.09191 0.21181 0.17913 1.17438 0.81395 0.75576 0.59333 0.92046 0.84394 0.83230 0.01237 0.22699 -0.05550 1.17439 0.81411 0.75797 0.50499 0.91176 0.76970 0.93660 0.02420 0.22077 0.07968 1.17436 0.81407 0.75394 0.51310 0.93347 0.78942 0.90550 0.16721 0.21343 -0.04012 0.50393 0.18830 0.52014 0.24862 0.49436 0.16305 0.52081 0.24059 0.51153 0.25754 0.51174 0.25944 0.51168 0.24031 0.51033 0.25574 0.51038 0.25581 0.51445 0.26356 0.51246 0.20710 0.51434 0.22442 0.51674 0.24263 0.51310 0.22692 -0.1040 -2.9019 0.0907 2.9051 -102.7981 -111.6566 -111.4747 -3.5977 -8.2399 0.4397 5.8450 -3.0135 -2.8315 -3.5977 -8.2399 0.4397 -71.2354 50.6485 -69.7914 -41.3976 10.2075 -53.8627 -10.4587 12.5296 -9.0678 23.1708 -7086.6371 -1012.7346 -1015.2553 253.2567 -420.7499 398.2729 227.2309 -243.1005 242.5141 -1403.0661 -1455.1092 -349.6747 67.1037 -80.5718 127.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454643 0.000000 5.505342 2.353918 0.000000 6.785360 3.007054 1.427158 0.000000 7.098264 4.412994 2.437902 1.432393 0.000000 9.185497 4.269819 3.781662 2.461921 2.870760 0.000000 7.931445 2.914529 2.491444 1.417143 2.476527 1.416345 0.000000 8.468569 5.376270 3.720321 2.433561 1.410968 2.453781 2.812344 0.000000 9.412794 5.330809 4.248107 2.821584 2.467360 1.415011 2.437612 1.413572 0.000000 6.263717 5.190990 2.876639 2.577893 1.520342 4.391041 3.877568 2.547901 3.858280 0.000000 5.365518 1.269901 1.393475 2.546587 3.780855 4.479304 3.065119 4.970860 5.260075 4.247536 0.000000 4.112541 2.422908 2.451605 3.838941 4.849651 5.960778 4.554429 6.168893 6.641526 4.898461 1.512499 0.000000 10.435353 4.913437 5.033086 3.849775 4.389789 1.519062 2.541779 3.853736 2.557030 5.910092 5.449164 6.959711 0.000000 2.788014 3.688723 2.929907 4.319405 4.998168 6.653202 5.315250 6.387135 7.101042 4.647174 2.579953 1.420830 7.811877 0.000000 4.624550 2.857990 3.697535 5.005886 6.118978 6.910265 5.498951 7.392532 7.739117 6.234121 2.503707 1.417836 7.728286 2.451852 0.000000 1.826354 4.833600 4.317621 5.715533 6.338168 8.053198 6.703765 7.738490 8.496675 5.827790 3.848050 2.434740 9.189405 1.406298 2.798352 0.000000 4.106493 4.255530 4.876712 6.254297 7.253045 8.273014 6.858379 8.585187 9.038389 7.151005 3.812703 2.453640 9.127781 2.830602 1.409668 2.422305 0.000000 2.794502 5.093267 5.144430 6.570362 7.363019 8.794829 7.395503 8.753018 9.390986 6.990631 4.358687 2.847750 9.802575 2.465851 2.453886 1.407685 1.415261 0.000000 7.962073 2.177085 2.717568 2.166193 3.456084 2.184457 1.092265 3.904385 3.434739 4.742548 2.752573 4.251835 2.755295 5.234616 4.978891 6.564513 6.375463 7.078643 0.000000 8.919545 6.416930 4.597986 3.428304 2.163561 3.442935 3.908878 1.096553 2.174394 2.736028 5.916854 7.011171 4.729704 7.074809 8.277926 8.372456 9.406418 9.463386 5.000935 0.000000 4.809536 3.222051 1.021263 2.075487 2.531928 4.536911 3.368537 3.935628 4.749270 2.378795 2.056733 2.523266 5.890221 2.520885 3.862614 3.843806 4.831592 4.840660 3.720231 4.630437 0.000000 10.457956 6.347169 5.343875 3.917530 3.452645 2.178773 3.433783 2.177159 1.095988 4.724667 6.341303 7.734657 2.769932 8.187969 8.817647 9.582195 10.126648 10.486629 4.347327 2.498777 5.823600 0.000000 5.936049 5.156336 2.887418 2.926078 2.197406 4.926178 4.262984 3.294344 4.524883 1.109135 4.139763 4.609823 6.419434 4.366694 5.845238 5.445513 6.683972 6.524982 5.010818 3.511752 2.217377 5.416086 0.000000 5.485451 5.204778 2.897503 2.932216 2.196841 4.923826 4.266952 3.286236 4.517563 1.109461 4.158949 4.599628 6.416828 4.102758 5.996233 5.225509 6.805173 6.491790 5.020686 3.499531 2.258050 5.406324 1.792650 0.000000 7.019571 6.249060 3.962639 3.482998 2.167680 4.880242 4.644157 2.632216 4.044624 1.102291 5.342284 5.987892 6.373906 5.658764 7.321715 6.771449 8.203267 7.975119 5.603657 2.354303 3.473543 4.713537 1.774471 1.774654 0.000000 10.444442 4.854744 5.250542 4.207299 4.897502 2.178841 2.868578 4.495673 3.284411 6.392417 5.500784 6.974809 1.106095 7.836496 7.701401 9.188771 9.083986 9.772471 2.825730 5.397215 6.158169 3.530809 6.969351 6.732948 6.923132 0.000000 10.679208 4.788077 5.237279 4.197376 4.897390 2.178858 2.852736 4.504882 3.297542 6.392925 5.474886 6.970543 1.105938 7.968073 7.572547 9.305767 8.981987 9.783833 2.792040 5.410997 6.137767 3.552326 6.736494 6.965109 6.926179 1.777238 0.000000 11.327348 5.996895 5.929160 4.641424 4.907904 2.180480 3.463992 4.073863 2.663614 6.400579 6.468508 7.976941 1.103505 8.763340 8.791612 10.155396 10.187436 10.823719 3.826975 4.756332 6.715210 2.414686 6.971169 6.970816 6.697144 1.785981 1.786337 0.000000 2.887974 4.047567 2.695930 3.924505 4.360145 6.301075 5.067720 5.733614 6.570903 3.852929 2.846493 2.204913 7.565251 1.095034 3.456937 2.162510 3.924006 3.442888 5.189431 6.327852 2.081068 7.630766 3.729047 3.154840 4.807184 7.612077 7.858619 8.441775 0.000000 5.718003 2.516342 3.976410 5.108650 6.353086 6.705897 5.335081 7.518082 7.678685 6.694124 2.655694 2.160988 7.343168 3.431900 1.094065 3.892020 2.189587 3.453214 4.650637 8.473839 4.368739 8.722087 6.327591 6.584371 7.787233 7.301623 7.058278 8.426072 4.350846 0.000000 4.966344 4.915309 5.828682 7.165721 8.222752 9.061945 7.656544 9.526893 9.905290 8.178236 4.679021 3.445430 9.811421 3.925406 2.175635 3.415329 1.094811 2.172152 7.077143 10.376621 5.850495 10.982474 7.675051 7.875447 9.233672 9.746768 9.573668 10.888179 5.018605 2.529799 0.000000 2.923711 6.163541 6.212959 7.639461 8.380947 9.884217 8.487016 9.780287 10.458215 7.914069 5.452251 3.941279 10.895277 3.452068 3.450345 2.177993 2.191640 1.093590 8.168926 10.453438 5.852023 11.553120 7.415307 7.375988 8.856923 10.854346 10.870466 11.916914 4.334626 4.367927 2.517981 0.000000 0.7573051 0.1691295 0.1412460 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 49874 LenC2= 8518 LenP2D= 27384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.64062759614 -1168.62051265171 0.020114944428 -1168.87498862886 -0.254475977154 -1168.81915584693 0.055832781929 -1168.99601080390 -0.176854956971 -1169.01795081354 -0.021940009638 -1169.01930286777 -0.001352054224 -1169.01955253689 -0.000249669128 -1169.01957297859 -0.000020441701 -1169.01957580833 -0.000002829738 -1169.01955107085 0.000024737477 -1169.01955119784 -0.000000126985 -1169.01955119644 0.000000001398 -1169.01955140202 -0.000000205581 -1169.01955142230 -0.000000020279 -1169.01955142343 -0.000000001128 -1169.01955142346 -0.000000000031 -1169.01955142347 -0.000000000014 -1169.01955142 18 1.165025744286e+03 -5.322815507448e+03 1.698715900391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09095279e-02 -1.14168061e+00 3.56958346e-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 29 30 31 32 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021320345 -0.003339758 0.041425365 -0.014066284 0.061741329 -0.038112528 -0.006623615 0.001125154 0.002279196 0.013230601 -0.004255011 0.001243284 -0.000537255 -0.001162119 0.000524427 -0.003291227 0.000976340 -0.000289650 0.001334766 0.011486710 -0.005808538 -0.003935353 -0.003836019 0.002511185 -0.005697252 0.000913491 0.000218957 0.003285019 -0.007703159 0.003235817 0.011420553 -0.061995981 0.037110587 -0.011156242 0.002262163 -0.001623522 -0.003913541 0.010281836 -0.004866734 -0.003581437 -0.000815533 0.003471238 -0.000785944 0.001640490 -0.010963544 -0.009878141 0.001458727 -0.021328030 0.003052981 -0.001493006 -0.009956574 0.007553369 -0.002432241 -0.000536176 -0.001471152 -0.003581059 0.001898581 -0.000964797 -0.003787797 0.002062868 0.002168666 0.001801365 -0.002063581 -0.005973495 0.001428462 -0.000060005 0.005024431 -0.003695517 -0.003121915 0.005980148 -0.000205837 0.004232665 -0.002563426 0.000346268 0.000211096 0.001538544 0.003850726 0.001111815 0.001086344 0.001202857 -0.003862144 -0.004304095 -0.001481596 0.001263076 -0.000813276 0.000394903 0.002213595 -0.001399668 0.000501371 -0.001191110 0.001778654 -0.001003674 -0.002150408 0.002181775 -0.000623888 0.000920707 0.061995981 0.012502562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1169.03457626947 -1169.03567952602 -0.001103256543 -1169.03567277078 0.000006755241 -1169.03568421977 -0.000011448996 -1169.03568623630 -0.000002016529 -1169.03573666177 -0.000050425467 -1169.03573692390 -0.000000262133 -1169.03573678609 0.000000137805 -1169.03573698742 -0.000000201329 -1169.03573700055 -0.000000013122 -1169.03573700106 -0.000000000515 -1169.03573700108 -0.000000000023 -1169.03573700110 -0.000000000011 -1169.03573700 13 1.164128029677e+03 -5.296396018264e+03 1.685978157278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713955 -18.745566 -14.050490 -10.016619 -9.983562 -9.954048 -9.943957 -9.940935 -9.936534 -9.932511 -9.925760 -9.920194 -9.912934 -9.909773 -9.905169 -9.899011 -9.894538 -9.887605 -9.192957 -7.018734 -7.004972 -7.004652 -0.958979 -0.871733 -0.824518 -0.780009 -0.772613 -0.720811 -0.712790 -0.685005 -0.674835 -0.657253 -0.612304 -0.593698 -0.575692 -0.557653 -0.535139 -0.520132 -0.495308 -0.465931 -0.453174 -0.436212 -0.425914 -0.417065 -0.413745 -0.399547 -0.396883 -0.382754 -0.378982 -0.367623 -0.366479 -0.362820 -0.359399 -0.356970 -0.342244 -0.331740 -0.330793 -0.315873 -0.309462 -0.300544 -0.297997 -0.280645 -0.270165 -0.253769 -0.235498 -0.214431 -0.212938 -0.196282 -0.091135 -0.062452 -0.035389 -0.032227 -0.027607 0.006023 0.039443 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2.633833 2.958263 2.786987 3.341318 3.022550 3.439493 5.063639 16.518769 16.516352 16.579703 34.864351 57.409396 57.410660 57.409433 57.405582 57.413887 57.406200 57.404328 57.397673 57.390689 57.391202 57.397624 57.391657 57.397313 57.382182 57.384339 80.071675 105.844302 561.930528 1.164128029677D+03 PT2079.300S 2018-04-16T19:42:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.011320 -0.199757 -0.490179 0.320778 0.301934 0.504309 -0.484836 -0.398973 -0.478615 -0.856666 0.098148 0.294073 -0.829665 -0.391426 -0.401234 -0.117987 -0.194171 -0.224388 0.307769 0.231243 0.342583 0.238596 0.230925 0.228818 0.248014 0.233927 0.233809 0.221996 0.280434 0.261247 0.240632 0.259982 0.00000 -9.95405 -9.94396 -9.94094 -9.93653 -9.93251 -9.92576 -9.92019 -9.91293 -9.90977 -9.90517 -9.89901 -9.89454 -9.88760 -9.19296 -7.01873 -7.00497 -7.00465 -0.95898 -0.87173 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97466 1.01026 1.08826 0.93093 1.80097 1.79796 1.78855 0.22745 0.22811 0.22851 0.90061 0.85780 0.74156 0.92715 0.89066 0.69936 1.13251 0.85919 0.97197 0.86843 1.30894 1.03441 1.03408 0.43314 0.28983 0.32768 1.15913 0.83110 0.82091 0.76620 0.97869 1.04656 1.09628 0.15737 0.26331 0.36937 1.17438 0.81396 0.76106 0.35102 0.79756 0.90845 0.86752 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0.81413 0.75724 0.52560 0.92311 0.78644 0.89458 0.04200 0.17910 0.10652 1.17440 0.81409 0.75618 0.52595 0.93697 0.80000 0.87339 0.15342 0.18343 0.01269 0.50556 0.18582 0.51694 0.25614 0.49793 0.16167 0.51645 0.25111 0.50776 0.26264 0.50744 0.26553 0.51010 0.24150 0.50778 0.25828 0.50788 0.25831 0.51164 0.26889 0.51249 0.24145 0.50896 0.21121 0.51414 0.24591 0.51076 0.22755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060660 -0.260179 -0.488918 0.336278 0.264601 0.487604 -0.483955 -0.381728 -0.458521 -0.848884 0.131740 0.271716 -0.814886 -0.329526 -0.356834 -0.102331 -0.203144 -0.230521 0.308612 0.226912 0.340398 0.232437 0.229598 0.227029 0.248402 0.233947 0.233807 0.219474 0.246056 0.279832 0.239951 0.261691 0.00000 -4.43215127e-02 -7.42735504e-01 1.79558145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1127 -1.8878 0.4564 1.9455 -98.8642 -113.6990 -113.1403 0.7475 -9.8192 -2.0835 9.7036 -5.1312 -4.5725 0.7475 -9.8192 -2.0835 -44.7272 108.5014 -49.1586 -41.9242 52.1951 -56.0350 -13.6816 33.2008 -7.5682 20.7811 -6859.2060 -1206.1978 -1093.4276 577.7457 -367.1207 660.1006 418.8822 -146.8395 405.2420 -1475.4660 -1430.1155 -388.5723 99.9522 -51.2421 249.7993 0 -1169.035737 6.241E-9 1.056E-4 7.2144133,-3.8148977,-3.3995156,0.5557499,-7.3003123,-1.5490301 C01 [X(C15H14Cl1N1O1)] -0.0443215 -0.7427355 0.1795581 @ -0.000035035 0.000047998 -0.000054150 0.000013361 0.000217656 -0.000211167 -0.000115282 -0.000009983 -0.000098854 0.000204287 0.000043988 -0.000068784 -0.000106183 -0.000015302 0.000041092 -0.000091327 -0.000015856 0.000053931 0.000083631 -0.000055260 -0.000045411 0.000034198 -0.000001104 0.000030763 0.000021945 0.000034258 -0.000035663 0.000022758 -0.000069365 0.000074500 -0.000148693 -0.000121162 0.000306354 0.000087778 -0.000178477 0.000227935 -0.000023078 0.000086709 -0.000083898 -0.000196445 0.000249101 -0.000407428 -0.000011228 -0.000003909 -0.000129982 0.000243978 -0.000235434 0.000368145 -0.000013074 -0.000003469 0.000003936 -0.000116748 0.000111839 -0.000114177 0.000022892 0.000017094 0.000032299 -0.000000140 -0.000025202 0.000019275 0.000055405 0.000015725 0.000000637 -0.000037730 0.000005097 -0.000006116 0.000042561 -0.000028877 -0.000016017 0.000042078 0.000017127 0.000001403 -0.000042826 0.000010108 -0.000017984 0.000015608 0.000010659 0.000016056 0.000019680 -0.000001012 -0.000010399 -0.000033010 -0.000028618 0.000018047 0.000005750 -0.000073751 0.000099914 0.000006351 0.000030783 -0.000014794 0.000008889 -0.000005227 0.000000377 0.000039651 -0.000026136 0.000020158 245.61959999999988 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000295095 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8429.inp" -scrdir="/scratch/" chk=000295095-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 000295095 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000117 0.059871 0.016374 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.433717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.2540899700 216 500 216 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454643 0.000000 5.505342 2.353917 0.000000 6.785360 3.007054 1.427158 0.000000 7.098263 4.412993 2.437902 1.432393 0.000000 9.185496 4.269819 3.781662 2.461921 2.870759 0.000000 7.931446 2.914528 2.491445 1.417144 2.476528 1.416345 0.000000 8.468569 5.376270 3.720322 2.433561 1.410968 2.453781 2.812344 0.000000 9.412794 5.330809 4.248107 2.821584 2.467360 1.415010 2.437612 1.413572 0.000000 6.263716 5.190989 2.876639 2.577893 1.520342 4.391040 3.877568 2.547901 3.858279 0.000000 5.365518 1.269900 1.393475 2.546587 3.780854 4.479304 3.065119 4.970860 5.260075 4.247536 0.000000 4.112541 2.422907 2.451605 3.838941 4.849651 5.960778 4.554429 6.168893 6.641526 4.898461 1.512499 0.000000 10.435353 4.913437 5.033086 3.849775 4.389789 1.519062 2.541778 3.853736 2.557030 5.910092 5.449163 6.959711 0.000000 2.788014 3.688723 2.929907 4.319405 4.998168 6.653202 5.315250 6.387135 7.101042 4.647173 2.579954 1.420831 7.811877 0.000000 4.624550 2.857991 3.697535 5.005887 6.118979 6.910266 5.498951 7.392532 7.739117 6.234121 2.503707 1.417836 7.728286 2.451852 0.000000 1.826354 4.833600 4.317620 5.715533 6.338168 8.053198 6.703766 7.738490 8.496675 5.827790 3.848050 2.434741 9.189405 1.406298 2.798352 0.000000 4.106493 4.255530 4.876712 6.254297 7.253045 8.273014 6.858380 8.585187 9.038389 7.151005 3.812703 2.453641 9.127781 2.830603 1.409668 2.422305 0.000000 2.794502 5.093268 5.144430 6.570362 7.363019 8.794829 7.395504 8.753019 9.390986 6.990631 4.358688 2.847751 9.802575 2.465852 2.453886 1.407685 1.415261 0.000000 7.962073 2.177084 2.717568 2.166193 3.456084 2.184458 1.092265 3.904386 3.434740 4.742548 2.752573 4.251834 2.755295 5.234616 4.978892 6.564513 6.375463 7.078643 0.000000 8.919545 6.416929 4.597986 3.428304 2.163561 3.442934 3.908878 1.096553 2.174394 2.736028 5.916854 7.011171 4.729703 7.074809 8.277926 8.372456 9.406418 9.463386 5.000935 0.000000 4.809535 3.222051 1.021263 2.075487 2.531928 4.536911 3.368537 3.935628 4.749270 2.378795 2.056733 2.523266 5.890221 2.520885 3.862614 3.843806 4.831592 4.840661 3.720231 4.630437 0.000000 10.457956 6.347169 5.343875 3.917530 3.452645 2.178773 3.433783 2.177159 1.095988 4.724666 6.341302 7.734657 2.769932 8.187969 8.817648 9.582195 10.126649 10.486630 4.347327 2.498776 5.823600 0.000000 5.936048 5.156336 2.887419 2.926078 2.197407 4.926178 4.262985 3.294345 4.524883 1.109135 4.139763 4.609823 6.419434 4.366694 5.845238 5.445513 6.683972 6.524982 5.010819 3.511753 2.217378 5.416086 0.000000 5.485451 5.204778 2.897503 2.932217 2.196841 4.923826 4.266953 3.286236 4.517563 1.109461 4.158949 4.599628 6.416828 4.102759 5.996234 5.225509 6.805174 6.491791 5.020687 3.499531 2.258050 5.406325 1.792650 0.000000 7.019571 6.249059 3.962640 3.482999 2.167680 4.880241 4.644157 2.632216 4.044623 1.102291 5.342284 5.987892 6.373906 5.658764 7.321716 6.771450 8.203268 7.975119 5.603657 2.354303 3.473543 4.713536 1.774471 1.774654 0.000000 10.444441 4.854744 5.250542 4.207299 4.897502 2.178842 2.868577 4.495674 3.284412 6.392417 5.500783 6.974809 1.106095 7.836496 7.701401 9.188771 9.083986 9.772471 2.825730 5.397215 6.158169 3.530810 6.969352 6.732949 6.923132 0.000000 10.679208 4.788077 5.237279 4.197376 4.897389 2.178858 2.852735 4.504882 3.297542 6.392924 5.474885 6.970542 1.105938 7.968073 7.572547 9.305767 8.981987 9.783833 2.792040 5.410996 6.137767 3.552325 6.736494 6.965110 6.926178 1.777238 0.000000 11.327348 5.996894 5.929159 4.641424 4.907904 2.180480 3.463991 4.073862 2.663614 6.400579 6.468507 7.976941 1.103505 8.763339 8.791612 10.155396 10.187436 10.823719 3.826975 4.756331 6.715210 2.414686 6.971170 6.970816 6.697144 1.785982 1.786337 0.000000 2.887974 4.047567 2.695930 3.924505 4.360145 6.301075 5.067721 5.733614 6.570903 3.852929 2.846494 2.204914 7.565251 1.095034 3.456937 2.162511 3.924007 3.442888 5.189431 6.327852 2.081067 7.630766 3.729047 3.154840 4.807184 7.612077 7.858619 8.441775 0.000000 5.718002 2.516343 3.976410 5.108650 6.353085 6.705897 5.335081 7.518082 7.678685 6.694124 2.655694 2.160987 7.343168 3.431900 1.094065 3.892020 2.189587 3.453214 4.650637 8.473839 4.368739 8.722087 6.327591 6.584371 7.787233 7.301623 7.058278 8.426072 4.350846 0.000000 4.966344 4.915309 5.828681 7.165721 8.222752 9.061945 7.656544 9.526893 9.905290 8.178236 4.679021 3.445430 9.811421 3.925406 2.175634 3.415329 1.094810 2.172152 7.077143 10.376621 5.850495 10.982474 7.675051 7.875447 9.233672 9.746767 9.573668 10.888179 5.018605 2.529798 0.000000 2.923712 6.163542 6.212960 7.639461 8.380947 9.884218 8.487017 9.780288 10.458216 7.914070 5.452252 3.941280 10.895277 3.452068 3.450346 2.177993 2.191641 1.093590 8.168926 10.453439 5.852024 11.553121 7.415307 7.375989 8.856923 10.854346 10.870467 11.916915 4.334626 4.367927 2.517981 0.000000 C15H14ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,15,18,9,8,7,14,6,5,12,16,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s4s6;s5;s6s8;s5;s2s3;s11;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s3;s9;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7573051 0.1691295 0.1412460 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= 49874 LenC2= 8518 LenP2D= 27384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.67663600078 -1168.11663677331 0.559999227478 -1168.67222512382 -0.555588350517 -1168.98507253962 -0.312847415792 -1169.01191381149 -0.026841271873 -1169.03421468428 -0.022300872789 -1169.03550216811 -0.001287483835 -1169.03562954158 -0.000127373465 -1169.03565199759 -0.000022456014 -1169.03565379046 -0.000001792870 -1169.03570128773 -0.000047497265 -1169.03570096729 0.000000320435 -1169.03570155070 -0.000000583413 -1169.03570162254 -0.000000071840 -1169.03570168511 -0.000000062562 -1169.03570168895 -0.000000003844 -1169.03570168903 -0.000000000077 -1169.03570168903 0.000000000000 -1169.03570169 18 1.164128052895e+03 -5.296395959057e+03 1.685978114503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 6.01D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.52D+02 2.37D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.60D-01 1.48D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 4.33D-04 1.93D-03. 74 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 5.38D-08 3.39D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 4.79D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.56D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.762 -1.819 203.583 7.415 -2.988 86.396 479.267 -1.726 437.298 15.710 -7.603 137.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1933S 2018-04-16T19:51:09.000+02:00 -100.71396 -18.74556 -14.05049 -10.01662 -9.98357 -9.95404 -9.94396 -9.94094 -9.93654 -9.93252 -9.92576 -9.92019 -9.91293 -9.90977 -9.90516 -9.89901 -9.89453 -9.88760 -9.19297 -7.01874 -7.00498 -7.00466 -0.95898 -0.87173 -0.82452 -0.78001 -0.77261 -0.72081 -0.71279 -0.68501 -0.67483 -0.65725 -0.61230 -0.59370 -0.57569 -0.55765 -0.53514 -0.52013 -0.49531 -0.46593 -0.45317 -0.43621 -0.42591 -0.41707 -0.41375 -0.39955 -0.39688 -0.38276 -0.37898 -0.36762 -0.36648 -0.36282 -0.35940 -0.35697 -0.34225 -0.33174 -0.33079 -0.31587 -0.30946 -0.30054 -0.29800 -0.28064 -0.27016 -0.25377 -0.23550 -0.21443 -0.21294 -0.19628 -0.09114 -0.06245 -0.03539 -0.03222 -0.02761 0.00603 0.03944 0.07912 0.09152 0.09838 0.10070 0.10685 0.11658 0.11980 0.13010 0.13646 0.13779 0.14054 0.14854 0.15505 0.15808 0.16531 0.17346 0.18250 0.18352 0.18743 0.20667 0.20870 0.22950 0.23463 0.23779 0.24806 0.24985 0.25430 0.25680 0.27257 0.27435 0.27717 0.27826 0.29585 0.31299 0.31478 0.31939 0.32515 0.33307 0.34044 0.34665 0.35071 0.35378 0.36133 0.36499 0.37122 0.37640 0.38343 0.38642 0.39198 0.39456 0.40110 0.40608 0.41130 0.41423 0.42037 0.43061 0.43693 0.44741 0.44945 0.45432 0.47616 0.48670 0.49560 0.51868 0.52919 0.53057 0.53614 0.57653 0.57958 0.58598 0.60567 0.61719 0.62723 0.63286 0.65854 0.66129 0.67206 0.68296 0.70136 0.73522 0.73750 0.75361 0.75837 0.78861 0.81175 0.85551 0.86287 0.88085 0.89783 0.90308 0.93387 0.94711 0.95127 0.96264 0.97416 0.97648 1.01263 1.02745 1.06115 1.06532 1.06860 1.07809 1.08388 1.10490 1.11669 1.14295 1.14763 1.17248 1.20077 1.21120 1.24233 1.27955 1.30276 1.35223 1.36058 1.41215 1.43910 1.46942 1.71860 5.86473 5.89646 5.89912 8.80480 22.26031 22.32356 22.48133 22.51717 22.55583 22.58599 22.58622 22.62353 22.64256 22.64498 22.66347 22.68489 22.71389 22.75668 22.79895 31.50436 41.55678 217.70769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060642 -0.260135 -0.488967 0.336537 0.264638 0.487545 -0.484014 -0.381849 -0.458463 -0.848805 0.131617 0.271761 -0.814842 -0.329459 -0.356867 -0.102418 -0.203102 -0.230497 0.308528 0.226926 0.340417 0.232399 0.229579 0.227026 0.248374 0.233937 0.233791 0.219464 0.246041 0.279854 0.239932 0.261692 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 Cl O N C C C C C C C C C C C C C C C -0.060642 -0.260135 -0.148550 0.336537 0.264638 0.487545 -0.175486 -0.154923 -0.226063 -0.143826 0.131617 0.271761 -0.127649 -0.083418 -0.077013 -0.102418 0.036830 0.031194 0.00000 1.15596101e-01 6.16980314e-01 4.38215404e-01 2.90762486e+02 -1.81941215e+00 2.03582669e+02 7.41460557e+00 -2.98755468e+00 8.63963027e+01 -8.2137 -4.5080 -0.2106 0.0017 0.0017 0.0023 17.5795 39.1638 41.4482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4803 39.1550 41.4421 53.4999 81.1764 125.8184 138.1063 150.5539 188.2850 191.8967 224.9372 247.4725 281.1923 310.4094 320.9662 331.2623 371.7708 418.1797 445.5212 446.7472 452.4584 468.3869 507.4832 583.3202 598.2729 644.1525 650.6070 673.9706 713.0144 716.3723 725.2602 734.6265 779.4816 806.9965 815.3610 875.5136 882.0484 927.7057 928.4744 932.9703 953.0604 983.0949 993.3832 995.2160 1012.7488 1041.9944 1051.1068 1066.1092 1080.6393 1100.5681 1142.2370 1169.7961 1175.3968 1213.6868 1248.1561 1274.6801 1290.4029 1297.9896 1371.9225 1377.7054 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