Gaussian 09 GINC-KIMIK2074 CBGUSER 000259540 EM64L-G09RevD.01 20-Feb-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 239.5968999999999 0 1 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31218.inp" -scrdir="/scratch/" chk=000259540.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 000259540 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 16 17 17 17 15 11 17 7 8 18 8 16 14 23 24 15 16 9 10 14 12 19 13 20 12 13 21 22 15 25 26 27 28 1.7218 1.377 1.4478 1.4386 1.3762 1.0297 1.3853 1.3559 1.4422 1.0216 1.0216 1.3576 1.3687 1.4053 1.4115 1.4461 1.397 1.0898 1.3873 1.0936 1.4 1.4119 1.0852 1.0892 1.4004 1.1039 1.0935 1.0937 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 8 14 14 23 15 3 3 9 3 3 4 7 7 12 7 7 13 2 2 12 9 9 11 10 10 11 5 5 8 1 1 6 4 4 6 2 2 2 26 26 27 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 18 18 16 23 24 24 16 9 10 10 4 14 14 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 8 15 15 6 14 14 6 25 25 26 27 28 27 28 28 117.8582 126.4388 116.5103 116.6401 118.1026 110.0981 110.1777 107.1784 115.8389 117.2939 122.133 120.5276 120.4817 119.7268 119.7885 120.1585 120.6375 119.2037 119.6879 120.3942 119.916 125.7335 112.6235 121.6426 118.7355 119.6684 121.5952 119.246 121.3911 119.3629 118.6525 125.0546 116.2905 117.5292 118.2348 124.2358 125.7426 117.2529 117.0045 110.3736 110.3945 101.6846 112.0652 110.9462 110.9188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 8 8 18 18 7 7 18 18 16 16 8 8 23 23 24 24 16 16 15 15 3 3 10 10 3 3 9 9 3 3 4 4 7 7 19 19 7 7 20 20 2 2 13 13 2 2 12 12 5 5 8 8 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 11 11 17 17 17 7 7 7 7 8 8 8 8 8 8 16 16 14 14 14 14 15 15 16 16 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 12 13 26 27 28 9 10 9 10 4 14 4 14 3 14 6 25 8 15 8 15 1 14 4 25 12 19 12 19 13 20 13 20 5 15 5 15 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 1 6 1 6 -1.2229 179.0006 62.7329 -61.7112 -179.4779 143.332 -39.1119 -29.0243 148.5319 4.7298 -175.9074 177.0773 -3.5598 179.6232 0.2607 -0.3498 179.6914 -117.9271 62.6676 124.0691 -55.3362 -179.9572 0.2035 0.1204 -179.9208 177.1995 -2.9913 -0.3981 179.4111 -177.4484 3.0493 0.0303 -179.472 1.1988 -179.3442 -179.4339 0.0232 0.5068 -179.823 -179.3051 0.365 0.2132 -179.6729 179.7179 -0.1682 179.9783 0.3148 -0.2641 -179.9276 179.6893 -0.4222 -0.0976 179.7909 -0.6875 179.1507 179.8945 -0.2673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 8256 NPrTT= 42005 LenC2= 7047 LenP2D= 23136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.89D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00451 0.00942 0.01528 0.01610 0.01693 0.01779 0.01807 0.01965 0.02005 0.02042 0.02064 0.02075 0.02092 0.02099 0.02110 0.02134 0.02156 0.02189 0.02382 0.02815 0.03077 0.03891 0.09940 0.10588 0.14145 0.15442 0.15937 0.15963 0.16001 0.16005 0.16017 0.16059 0.16114 0.16255 0.16619 0.17583 0.22162 0.22813 0.23329 0.23414 0.23987 0.24359 0.24743 0.25136 0.25448 0.25844 0.26765 0.27893 0.33304 0.33841 0.33886 0.34349 0.34399 0.34815 0.34889 0.35269 0.35875 0.37971 0.39283 0.39914 0.40595 0.41346 0.42633 0.43934 0.44153 0.44265 0.44517 0.45276 0.45880 0.46409 0.47170 0.48394 0.49896 0.50192 0.51720 0.52328 0.57963 RFO step: Lambda=-6.76757548D-08. 1 2 0.00054256 0.00000021 0.00000022 0.00000016 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 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 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 3.48506 2.65512 2.76556 2.69257 2.62030 1.93658 2.58430 2.57182 2.65455 1.93271 1.93230 2.53855 2.57201 2.68060 2.68933 2.74304 2.66519 2.07534 2.65489 2.06092 2.67731 2.67719 2.06704 2.06791 2.65986 2.06451 2.09376 2.09366 2.07842 2.04785 2.28112 2.00731 1.98360 2.04646 2.05468 2.02120 2.00739 2.02385 2.04328 2.16315 2.07665 2.12566 2.03961 2.11784 2.11549 2.09235 2.07534 2.09116 2.07920 2.11269 2.17818 2.01818 2.08683 2.08467 2.07994 2.11857 2.11155 2.10363 2.06799 2.10452 2.18177 1.99566 2.05044 2.05135 2.18140 2.19598 2.04447 2.04267 1.94396 1.94385 1.83593 1.91181 1.91338 1.91349 -0.00338 3.13582 1.07148 -1.06847 -3.14013 3.06138 -0.09678 0.09226 -3.06590 -0.10545 3.04904 2.86553 -0.26317 -3.06536 0.06275 0.02637 -3.12770 -0.83631 2.36156 2.97380 -0.11152 -3.13249 0.01003 -0.06318 3.09087 3.12244 -0.01919 -0.00344 3.13811 -3.11734 0.04164 0.00739 -3.11681 -0.06749 3.02351 3.08694 -0.10524 -0.00193 3.14031 3.13971 -0.00124 -0.00606 -3.14067 3.11779 -0.01681 -3.14072 0.00022 0.00335 -3.13890 -3.13870 -0.00395 0.00064 3.13539 0.01630 -3.12622 -3.07211 0.06855 0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00008 -0.00002 0.00005 0.00004 0.00001 0.00004 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00006 0.00010 -0.00003 -0.00008 -0.00006 -0.00046 -0.00041 -0.00011 -0.00006 0.00017 0.00007 -0.00018 -0.00028 -0.00004 0.00006 0.00022 -0.00036 -0.00034 -0.00026 -0.00045 -0.00037 -0.00012 0.00020 -0.00035 0.00023 0.00008 -0.00001 0.00003 -0.00006 -0.00002 -0.00011 0.00003 -0.00006 -0.00001 -0.00008 -0.00011 -0.00018 -0.00009 -0.00006 0.00000 0.00003 -0.00004 -0.00005 0.00006 0.00004 0.00013 0.00010 0.00008 0.00006 -0.00006 -0.00005 -0.00002 -0.00001 0.00029 -0.00003 0.00037 0.00005 0.00021 0.00003 0.00004 0.00005 0.00000 -0.00006 -0.00004 -0.00007 0.00008 -0.00002 -0.00005 -0.00003 0.00005 0.00000 -0.00003 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00001 0.00002 0.00010 -0.00001 0.00004 0.00003 -0.00002 0.00002 0.00008 -0.00004 0.00002 -0.00005 0.00009 -0.00014 -0.00010 -0.00007 -0.00005 0.00004 0.00001 -0.00014 0.00006 0.00008 0.00000 0.00006 -0.00006 -0.00003 -0.00001 0.00004 0.00003 0.00005 -0.00008 0.00002 -0.00004 0.00002 0.00008 -0.00002 -0.00006 0.00023 -0.00019 -0.00004 -0.00008 0.00007 0.00001 0.00006 0.00000 -0.00007 0.00002 0.00000 0.00003 -0.00011 0.00002 0.00005 -0.00066 -0.00066 0.00070 0.00082 0.00075 0.00049 0.00048 0.00003 0.00002 -0.00025 0.00021 0.00020 0.00067 0.00007 -0.00041 0.00051 -0.00076 0.00003 -0.00011 0.00029 0.00015 0.00050 0.00007 -0.00033 0.00093 -0.00004 0.00011 -0.00003 0.00012 -0.00010 0.00007 -0.00011 0.00006 -0.00039 -0.00027 0.00008 0.00019 0.00019 0.00017 0.00004 0.00002 0.00008 0.00011 -0.00009 -0.00006 -0.00022 -0.00020 -0.00021 -0.00019 0.00008 0.00006 0.00008 0.00005 -0.00031 0.00012 -0.00045 -0.00002 0.00020 0.00000 0.00003 0.00004 -0.00001 -0.00006 -0.00002 -0.00008 0.00003 -0.00002 -0.00004 -0.00006 0.00006 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00008 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00006 0.00007 -0.00001 0.00009 -0.00010 -0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00016 0.00011 0.00004 0.00000 0.00005 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00022 -0.00016 -0.00005 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00007 0.00000 0.00003 -0.00060 -0.00057 0.00066 0.00074 0.00069 0.00003 0.00007 -0.00008 -0.00004 -0.00008 0.00028 0.00002 0.00038 0.00003 -0.00035 0.00073 -0.00111 -0.00032 -0.00037 -0.00016 -0.00021 0.00038 0.00027 -0.00068 0.00116 0.00003 0.00010 -0.00001 0.00006 -0.00012 -0.00004 -0.00007 0.00000 -0.00040 -0.00035 -0.00003 0.00001 0.00011 0.00011 0.00004 0.00005 0.00005 0.00006 -0.00003 -0.00002 -0.00009 -0.00010 -0.00013 -0.00013 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00009 -0.00008 0.00003 3.48526 2.65512 2.76558 2.69261 2.62029 1.93652 2.58428 2.57175 2.65458 1.93268 1.93226 2.53849 2.57207 2.68060 2.68931 2.74300 2.66519 2.07534 2.65489 2.06092 2.67734 2.67719 2.06704 2.06792 2.65994 2.06450 2.09378 2.09367 2.07841 2.04788 2.28112 2.00725 1.98367 2.04646 2.05477 2.02110 2.00730 2.02381 2.04326 2.16315 2.07666 2.12550 2.03973 2.11788 2.11549 2.09239 2.07530 2.09113 2.07919 2.11273 2.17819 2.01821 2.08678 2.08468 2.07993 2.11858 2.11160 2.10362 2.06794 2.10474 2.18161 1.99561 2.05040 2.05135 2.18143 2.19599 2.04449 2.04263 1.94398 1.94384 1.83596 1.91175 1.91338 1.91352 -0.00398 3.13526 1.07214 -1.06773 -3.13944 3.06141 -0.09670 0.09218 -3.06593 -0.10553 3.04933 2.86555 -0.26278 -3.06534 0.06240 0.02709 -3.12881 -0.83663 2.36118 2.97364 -0.11173 -3.13210 0.01030 -0.06386 3.09203 3.12248 -0.01910 -0.00344 3.13817 -3.11746 0.04160 0.00731 -3.11681 -0.06788 3.02316 3.08691 -0.10523 -0.00182 3.14042 3.13975 -0.00120 -0.00601 -3.14061 3.11777 -0.01683 -3.14081 0.00012 0.00322 -3.13903 -3.13868 -0.00394 0.00069 3.13543 0.01628 -3.12613 -3.07220 0.06858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.002218 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305247e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 16 17 17 17 15 11 17 7 8 18 8 16 14 23 24 15 16 9 10 14 12 19 13 20 12 13 21 22 15 25 26 27 28 1.8442 1.405 1.4635 1.4248 1.3866 1.0248 1.3676 1.361 1.4047 1.0227 1.0225 1.3433 1.361 1.4185 1.4231 1.4516 1.4104 1.0982 1.4049 1.0906 1.4168 1.4167 1.0938 1.0943 1.4075 1.0925 1.108 1.1079 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 8 14 14 23 15 3 3 9 3 3 4 7 7 12 7 7 13 2 2 12 9 9 11 10 10 11 5 5 8 1 1 6 4 4 6 2 2 2 26 26 27 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 18 18 16 23 24 24 16 9 10 10 4 14 14 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 8 15 15 6 14 14 6 25 25 26 27 28 27 28 28 117.3333 130.6983 115.0105 113.652 117.2537 117.7244 115.806 115.0148 115.9583 117.0711 123.9391 118.9831 121.7914 116.8612 121.3432 121.2088 119.8827 118.9085 119.8146 119.1295 121.0483 124.8005 115.6329 119.5664 119.4427 119.1719 121.3854 120.983 120.529 118.4868 120.5803 125.0065 114.343 117.4813 117.5336 124.9851 125.8205 117.1396 117.0363 111.3806 111.3745 105.1911 109.5387 109.6285 109.6349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 11 11 11 8 8 18 18 7 7 18 18 16 16 8 8 23 23 24 24 16 16 15 15 3 3 10 10 3 3 9 9 3 3 4 4 7 7 19 19 7 7 20 20 2 2 13 13 2 2 12 12 5 5 8 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 11 11 17 17 17 7 7 7 7 8 8 8 8 8 8 16 16 14 14 14 14 15 15 16 16 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 12 13 26 27 28 9 10 9 10 4 14 4 14 3 14 6 25 8 15 8 15 1 14 4 25 12 19 12 19 13 20 13 20 5 15 5 15 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 1 6 1 -0.1936 179.6695 61.391 -61.219 -179.9163 175.4042 -5.545 5.2863 -175.6629 -6.0418 174.6974 164.1825 -15.0783 -175.6325 3.5954 1.5107 -179.2041 -47.9173 135.3073 170.386 -6.3893 -179.4783 0.5748 -3.6201 177.094 178.9028 -1.0997 -0.197 179.8005 -178.6107 2.3859 0.4231 -178.5803 -3.8668 173.2345 176.8688 -6.0299 -0.1103 179.9263 179.8921 -0.0713 -0.3474 -179.9471 178.6365 -0.9632 -179.95 0.0125 0.1918 -179.8456 -179.834 -0.2264 0.0368 179.6445 0.934 -179.119 -176.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.5968999999999 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.524437 0.000000 5.125722 5.584446 0.000000 4.476849 6.371309 2.397307 0.000000 3.061887 8.378372 2.821108 3.751776 0.000000 2.639853 8.795229 4.186305 2.424828 3.776094 0.000000 6.476522 4.146763 1.438572 2.935206 4.247792 5.173559 0.000000 4.008707 6.517451 1.376219 1.385271 2.484256 2.810118 2.513029 0.000000 7.454247 3.709245 2.428704 4.209014 4.936537 6.370151 1.405347 3.662805 0.000000 7.056524 3.608140 2.494322 2.936527 5.236195 5.328060 1.411451 3.105034 2.445879 0.000000 9.191653 1.377008 4.212999 5.159642 7.002652 7.574643 2.776127 5.185851 2.406657 2.414900 0.000000 8.777543 2.471400 3.719323 5.182691 6.324622 7.488613 2.428821 4.881906 1.396975 2.824153 1.399982 0.000000 8.429363 2.320613 3.751083 4.197328 6.551581 6.608653 2.419982 4.464306 2.812392 1.387279 1.411865 2.455041 0.000000 2.684631 7.907410 2.441119 2.449650 1.442236 2.437920 3.808574 1.446144 4.794301 4.519831 6.555528 6.113047 5.887550 0.000000 1.721845 8.884754 3.682581 2.755118 2.522126 1.357633 4.930006 2.417922 6.012570 5.400728 7.576058 7.271825 6.760449 1.400376 0.000000 3.895294 7.594767 3.617118 1.355856 4.184408 1.368709 4.289314 2.350916 5.542124 4.209379 6.439529 6.513361 5.407022 2.743033 2.310044 0.000000 11.504765 1.447832 6.474483 7.520058 9.172428 9.926005 5.071483 7.525296 4.269349 4.829416 2.419834 2.874874 3.662706 8.855577 9.916181 8.775738 0.000000 5.152516 6.097721 1.029749 3.304849 2.384845 4.737430 2.110051 2.055535 2.619401 3.342665 4.730629 3.988872 4.489091 2.577819 3.961573 4.405307 6.830292 0.000000 7.334604 4.610407 2.643072 4.688510 4.630045 6.602793 2.173422 3.890221 1.089837 3.436199 3.393620 2.150573 3.902200 4.764832 6.056423 5.958623 4.933993 2.444180 0.000000 6.591409 4.472899 2.744313 2.410437 5.174396 4.678630 2.179473 2.896888 3.437139 1.093608 3.410106 3.917741 2.152629 4.254520 4.920125 3.519986 5.785108 3.686817 4.341528 0.000000 9.575073 2.779473 4.579241 6.171350 7.000995 8.421173 3.409933 5.787281 2.151737 3.909339 2.174749 1.085199 3.443996 6.933126 8.134876 7.491932 2.598729 4.683348 2.465898 5.002917 0.000000 9.043471 2.496469 4.652917 4.697912 7.393870 7.036645 3.419053 5.190495 3.901162 2.164467 2.165113 3.430567 1.089173 6.614459 7.351319 5.764460 3.943493 5.451078 4.990923 2.500087 4.331293 0.000000 3.009449 8.987178 3.485165 4.333193 1.021593 4.107103 4.892699 3.139276 5.639821 5.777556 7.624636 7.003289 7.105504 2.033786 2.823495 4.651906 9.818336 3.023709 5.370399 5.616731 7.696746 7.895378 0.000000 2.925299 9.033627 3.558225 4.355985 1.021575 4.072694 4.942595 3.175470 5.487658 6.006554 7.658720 6.882717 7.293875 2.034717 2.781657 4.645113 9.749661 3.083900 5.041322 5.993280 7.475210 8.167569 1.644304 0.000000 4.752512 7.751619 4.498179 2.104246 5.288308 2.112867 4.926119 3.342823 6.175575 4.575889 6.723100 6.984892 5.601865 3.846956 3.305151 1.103944 8.989782 5.368840 6.705374 3.794034 7.981942 5.773283 5.738544 5.729700 0.000000 11.587905 2.096290 6.476175 7.821962 9.066385 10.206160 5.139379 7.649043 4.208884 5.071259 2.738651 2.865957 4.036428 8.908110 10.063048 9.131297 1.093537 6.685789 4.747100 6.067428 2.399499 4.443070 9.654282 9.657952 9.453869 0.000000 11.402063 2.096655 6.482069 7.497683 9.106357 9.850647 5.129697 7.496051 4.203937 5.057732 2.731834 2.867637 4.022232 8.793987 9.836301 8.726243 1.093676 6.822078 4.742097 6.049807 2.412936 4.424852 9.836883 9.585022 8.945885 1.813978 0.000000 12.426467 1.986596 7.433153 8.311480 10.174850 10.728777 6.007643 8.427918 5.312617 5.588893 3.257430 3.929448 4.303341 9.793474 10.804177 9.523872 1.098297 7.842473 6.019711 6.455809 3.695884 4.325991 10.803092 10.776674 9.643173 1.805767 1.805584 0.000000 1.5315991 0.1560880 0.1440973 -14.00439 -9.99894 -9.99867 -9.97287 -9.96265 -9.96091 -9.94950 -9.94666 -9.91161 -9.90780 -9.90194 -9.89943 -9.20068 -7.02582 -7.01301 -7.01175 -0.98153 -0.92726 -0.88357 -0.85595 -0.82688 -0.78741 -0.77661 -0.70769 -0.69080 -0.67996 -0.64006 -0.60414 -0.58358 -0.56443 -0.53723 -0.51001 -0.49872 -0.48387 -0.47115 -0.46074 -0.44758 -0.43427 -0.42331 -0.41911 -0.40382 -0.39667 -0.38706 -0.38399 -0.37467 -0.35762 -0.35200 -0.33834 -0.32145 -0.30749 -0.28845 -0.28229 -0.28066 -0.25476 -0.25094 -0.24338 -0.23299 -0.22441 -0.19839 -0.17748 -0.06934 -0.06056 -0.03795 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22.68696 22.71757 22.78866 31.48197 31.49364 31.51757 31.55633 41.56744 217.75875 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 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 -100.71951 -18.79090 -14.04137 -14.01520 -14.00631 -14.00439 -9.99894 -9.99867 -9.97287 -9.96265 -9.96091 -9.94950 -9.94666 -9.91161 -9.90780 -9.90194 -9.89943 -9.20068 -7.02582 -7.01301 -7.01175 -0.98153 -0.92726 -0.88357 -0.85595 -0.82688 -0.78741 -0.77661 -0.70769 -0.69080 -0.67996 -0.64006 -0.60414 -0.58358 -0.56443 -0.53723 -0.51001 -0.49872 -0.48387 -0.47115 -0.46074 -0.44758 -0.43427 -0.42331 -0.41911 -0.40382 -0.39667 -0.38706 -0.38399 -0.37467 -0.35762 -0.35200 -0.33834 -0.32145 -0.30749 -0.28845 -0.28229 -0.28066 -0.25476 -0.25094 -0.24338 -0.23299 -0.22441 -0.19839 -0.17748 -0.06934 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-0.30895 0.01689 -0.00536 0.15528 0.08983 0.41144 0.09577 -0.03754 0.10389 -0.25295 -0.01953 -0.11652 -0.21312 -0.02070 -0.04543 -0.05735 -0.72716 -1.41781 0.32217 -0.06563 -0.02482 -0.43738 -0.14080 0.08319 -0.06646 -0.45482 -0.49626 -0.18489 -0.05960 -0.39155 -0.23604 -1.32658 1.47558 -1.02988 0.50717 -0.64745 0.41937 -1.11939 1.00286 -0.05128 0.13132 0.04320 -0.00906 0.01972 0.02955 -0.25432 0.00035 -0.00014 -0.00048 -0.01475 -0.02809 0.00115 -0.00994 -0.12212 0.05041 -0.02013 0.01088 -0.01118 0.00333 -0.04604 -0.04719 -0.00265 0.00297 -0.00067 -0.00415 -0.00407 -0.00307 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97454 1.00969 1.09266 0.90427 1.78663 1.80058 1.80153 0.22797 0.22701 0.22760 0.72535 0.90107 0.90594 0.59112 0.87614 0.95214 1.13229 0.85938 0.94386 0.89168 0.98268 1.20924 1.25858 0.15532 0.39602 0.42858 1.15908 0.83118 0.81751 0.75832 0.95621 1.00066 1.17156 0.10463 0.18058 0.47340 1.15970 0.83036 0.88267 0.73739 1.12021 0.94688 0.87635 0.21259 -0.00672 0.31489 1.15933 0.83101 0.83897 0.78901 1.18200 0.93686 0.96186 0.49647 0.22119 0.19155 1.15974 0.83034 0.88687 0.72588 1.07424 0.98124 0.87950 0.12861 0.00842 0.29606 1.17434 0.81414 0.76005 0.32029 0.80734 0.91711 0.86391 -0.10254 -0.10743 0.06722 1.17441 0.81409 0.77501 0.28041 0.89115 0.87408 0.77983 0.04876 -0.02108 0.18746 1.17433 0.81405 0.74717 0.55792 0.91859 0.89904 0.81951 0.11329 0.20463 0.21075 1.17436 0.81403 0.75626 0.52088 0.94277 0.88474 0.80159 0.06173 0.12371 0.21815 1.17443 0.81402 0.77836 0.29209 0.78487 0.90876 0.85835 -0.05293 -0.01232 0.12413 1.17427 0.81414 0.74583 0.50452 0.92936 0.88725 0.84445 0.07342 0.13119 0.24171 1.17432 0.81406 0.75009 0.54654 0.91822 0.89998 0.82245 0.04605 0.19115 0.21046 1.17427 0.81409 0.74719 0.33841 0.90557 0.82834 0.86400 -0.02157 0.02667 0.24860 1.17435 0.81400 0.75802 0.58789 0.84374 0.91112 0.82760 0.04585 0.07813 0.24418 1.17448 0.81422 0.78428 0.47974 0.83980 0.96521 0.74469 0.20518 0.14045 0.20285 1.17432 0.81428 0.75138 0.68026 0.81491 0.91636 0.92167 0.13747 0.16963 0.16082 0.48006 0.17690 0.51795 0.24287 0.50934 0.21170 0.51898 0.23454 0.51318 0.22881 0.49829 0.19970 0.49837 0.20176 0.51009 0.24315 0.51725 0.26132 0.51695 0.25994 0.51399 0.24084 2.9213 -4.3041 0.5597 5.2319 -100.6644 -98.2804 -105.0462 5.9681 6.8514 -3.2805 0.6659 3.0499 -3.7159 5.9681 6.8514 -3.2805 281.4818 19.6751 -2.6076 13.7170 -74.5929 27.1915 23.0230 5.5837 -1.4361 -6.1991 -7556.9742 -818.1903 -213.1942 2.4456 183.0179 -100.4896 32.5089 -8.3509 45.7741 -1441.7825 -1353.0025 -169.2557 1.0153 -3.6548 -28.4435 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 0 239.5968999999999 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.782281 0.000000 5.201311 5.667362 0.000000 4.592461 6.657102 2.406418 0.000000 3.104075 8.386581 2.794071 3.732000 0.000000 2.737179 9.074221 4.169408 2.423379 3.737580 0.000000 6.582219 4.243392 1.424847 3.039579 4.188790 5.236370 0.000000 4.112031 6.680027 1.386600 1.367551 2.480924 2.786170 2.555279 0.000000 7.566791 3.762029 2.425284 4.430478 4.834822 6.526798 1.418510 3.767732 0.000000 7.223067 3.695536 2.513907 2.970039 5.247493 5.384567 1.423134 3.128105 2.448232 0.000000 9.400310 1.405029 4.264557 5.395370 6.984697 7.789534 2.841861 5.311177 2.441461 2.455609 0.000000 8.926553 2.500700 3.735293 5.439584 6.238328 7.695026 2.464657 5.002698 1.410357 2.839147 1.416769 0.000000 8.627172 2.388175 3.778091 4.319707 6.551994 6.742531 2.446880 4.526561 2.809088 1.404905 1.416708 2.448485 0.000000 2.789662 8.021478 2.418368 2.458117 1.404728 2.440074 3.802600 1.451556 4.806203 4.552860 6.631014 6.148906 5.940958 0.000000 1.844216 9.067015 3.659443 2.748491 2.494583 1.343342 4.950431 2.402606 6.081977 5.445101 7.708461 7.375724 6.848974 1.407537 0.000000 3.995421 7.932906 3.619626 1.360951 4.151333 1.361046 4.394731 2.329584 5.773670 4.268407 6.711774 6.798711 5.565526 2.747056 2.292949 0.000000 11.721986 1.463470 6.525680 7.840642 9.113020 10.225945 5.145701 7.684170 4.298169 4.904304 2.450335 2.888823 3.725339 8.937547 10.086164 9.157865 0.000000 5.138698 6.148500 1.024795 3.266994 2.337786 4.643408 2.077275 2.028055 2.527880 3.388189 4.753420 3.936358 4.523874 2.496134 3.867092 4.342681 6.818914 0.000000 7.413649 4.658942 2.633293 4.936674 4.483028 6.773697 2.184164 4.011405 1.098221 3.446400 3.431622 2.166263 3.907285 4.764985 6.124488 6.216411 4.949575 2.284302 0.000000 6.763086 4.565647 2.759436 2.252013 5.229282 4.644092 2.173877 2.854114 3.433303 1.090593 3.448092 3.929532 2.177986 4.284551 4.930914 3.416705 5.867718 3.760524 4.343961 0.000000 9.709563 2.796968 4.590549 6.464922 6.881469 8.658823 3.446180 5.921270 2.165520 3.932782 2.194958 1.093828 3.450128 6.963137 8.247174 7.822578 2.592163 4.602549 2.474426 5.023064 0.000000 9.258198 2.564658 4.681981 4.768001 7.416964 7.150546 3.443980 5.232408 3.903212 2.175576 2.164113 3.430965 1.094293 6.672859 7.437095 5.879206 4.024376 5.506242 5.001354 2.523324 4.346011 0.000000 3.949869 8.009580 2.713608 4.085062 1.022744 4.456538 3.965555 2.779205 4.440030 5.104492 6.631153 5.810535 6.320922 2.087105 3.295155 4.698613 8.657842 2.163320 4.019365 5.226360 6.387538 7.230554 0.000000 2.604715 9.397037 3.802619 4.518870 1.022528 4.009385 5.201706 3.372985 5.805862 6.252039 7.995206 7.213582 7.566814 2.066254 2.669929 4.702573 10.096379 3.300140 5.374084 6.186261 7.812159 8.421859 1.725106 0.000000 4.833753 8.167157 4.498105 2.098139 5.242881 2.097086 5.051073 3.311314 6.458497 4.634295 7.056233 7.341469 5.790884 3.838876 3.276366 1.092492 9.477558 5.305451 7.021414 3.639349 8.402594 5.905093 5.767292 5.778388 0.000000 11.688347 2.133447 6.511840 8.025529 8.950497 10.364457 5.199025 7.734074 4.223031 5.138196 2.775237 2.874636 4.095703 8.903001 10.118784 9.365748 1.107969 6.718031 4.740544 6.143330 2.384004 4.524589 8.386221 9.918244 9.766404 0.000000 11.680975 2.133332 6.516485 7.954076 9.036708 10.290269 5.196664 7.718595 4.222533 5.132722 2.773898 2.874665 4.091521 8.924965 10.094861 9.274869 1.107917 6.704608 4.741420 6.130510 2.386433 4.517806 8.638861 9.988154 9.644476 1.810017 0.000000 12.707232 2.048165 7.528844 8.687139 10.159937 11.097284 6.126039 8.634303 5.365157 5.727250 3.328496 3.961966 4.436202 9.927455 11.034068 9.972984 1.099854 7.873831 6.046373 6.613746 3.685704 4.495317 9.711552 11.151623 10.207969 1.804433 1.804462 0.000000 1.5379194 0.1511612 0.1380601 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= 186 186 186 186 186 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= 8256 NPrTT= 42005 LenC2= 7015 LenP2D= 22975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1178.77940554346 -1178.79797953108 -0.018573987623 -1178.97261397253 -0.174634441441 -1178.99586945334 -0.023255480812 -1179.01846570957 -0.022596256232 -1179.02104239651 -0.002576686941 -1179.02121204901 -0.000169652503 -1179.02124589844 -0.000033849425 -1179.02125586754 -0.000009969101 -1179.02131989899 -0.000064031448 -1179.02131993480 -0.000000035807 -1179.02132006695 -0.000000132153 -1179.02132025904 -0.000000192096 -1179.02132027016 -0.000000011120 -1179.02132027180 -0.000000001632 -1179.02132027181 -0.000000000018 -1179.02132027183 -0.000000000013 -1179.02132027 17 1.174857839665e+03 -5.185046988120e+03 1.623269068113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14933427e+00 -1.69338117e+00 2.20196504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.043755736 -0.017133553 0.001460317 0.009144537 0.006973142 -0.002322927 0.004687157 0.003408179 0.001998152 0.004859628 -0.001096551 -0.000331424 0.000257000 0.003539635 -0.000142374 0.000021491 0.006537984 -0.000082499 -0.016097389 -0.007481527 0.000378567 -0.007742791 0.006032069 -0.002165755 -0.004458008 -0.002779753 -0.000780482 -0.009942847 0.005934177 -0.006588380 -0.002082175 0.010686057 -0.006678042 0.005837061 -0.002720918 0.002096173 -0.000270206 -0.001513662 0.001608052 0.013575267 -0.000495148 -0.000013402 0.037302724 0.023110677 -0.000387122 -0.002379230 -0.006984080 0.000236156 0.004840008 0.011900045 -0.006279214 -0.007161377 0.004751916 0.001208886 -0.002797172 -0.003172361 0.001726091 0.000270298 -0.002414973 0.002190922 0.004175030 -0.003047035 0.002614310 0.002117159 0.001633992 -0.000979513 0.000256903 -0.006049075 -0.008942696 -0.000438987 -0.005898598 0.008262050 -0.000758069 -0.006816857 -0.000137368 0.003281050 -0.008945302 -0.000368806 0.001402773 -0.003359270 0.008578475 0.005855901 -0.004599214 0.003841854 0.043755736 0.008683854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.03870153374 -1179.03872461617 -0.000023082430 -1179.03872446839 0.000000147772 -1179.03872476563 -0.000000297237 -1179.03872479248 -0.000000026852 -1179.03872479921 -0.000000006731 -1179.03872479938 -0.000000000166 -1179.03872479939 -0.000000000006 -1179.03872479942 -0.000000000035 -1179.03872480 9 1.174382027931e+03 -5.159004112448e+03 1.610348382005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.709637 -18.794061 -14.053701 -14.036269 -14.013946 -14.010454 -10.002882 -10.000005 -9.980949 -9.969266 -9.965032 -9.956953 -9.953852 -9.918345 -9.914763 -9.905642 -9.903400 -9.188502 -7.013914 -7.000717 -7.000497 -0.969474 -0.934900 -0.892065 -0.864193 -0.826077 -0.777633 -0.768686 -0.713453 -0.688534 -0.680725 -0.642990 -0.612409 -0.592153 -0.569155 -0.540532 -0.527220 -0.501200 -0.491623 -0.481962 -0.471569 -0.451534 -0.430400 -0.415463 -0.413549 -0.408612 -0.404178 -0.385072 -0.378564 -0.372506 -0.363770 -0.358874 -0.333422 -0.319415 -0.317505 -0.299370 -0.283421 -0.280470 -0.272177 -0.257454 -0.246870 -0.232501 -0.217965 -0.207017 -0.175053 -0.067044 -0.061750 -0.043231 -0.026480 -0.012060 0.024983 0.041646 0.071388 0.073726 0.087015 0.092816 0.103370 0.106657 0.136936 0.140941 0.145207 0.151148 0.158249 0.164879 0.167384 0.173227 0.187530 0.190649 0.208291 0.211658 0.222426 0.228071 0.242799 0.246291 0.255905 0.262080 0.266441 0.277572 0.291377 0.292055 0.293547 0.302195 0.317667 0.321353 0.324640 0.331112 0.336370 0.345619 0.352390 0.366844 0.373960 0.384831 0.390761 0.395532 0.400707 0.408450 0.416136 0.418180 0.426496 0.429475 0.431168 0.445710 0.462474 0.481695 0.484095 0.492939 0.505502 0.538883 0.555802 0.569282 0.573063 0.584166 0.598971 0.603050 0.625717 0.635472 0.648912 0.653553 0.675093 0.684571 0.705247 0.720916 0.726970 0.741496 0.760077 0.773879 0.780519 0.806415 0.832532 0.838753 0.861429 0.881701 0.894952 0.914573 0.919622 0.927718 0.957575 0.971584 1.012049 1.019666 1.035676 1.040644 1.045122 1.065797 1.088413 1.095060 1.113067 1.159269 1.190605 1.207252 1.234891 1.317166 1.353330 1.373376 1.409386 1.450082 1.474008 1.538074 1.788359 5.871956 5.906384 5.909137 8.816214 22.269199 22.339245 22.471109 22.509647 22.535892 22.553206 22.572793 22.624326 22.665256 22.707054 22.773845 31.467081 31.487027 31.506886 31.547122 41.557096 217.718296 137.016870 29.116523 22.045055 22.047381 22.045381 22.045218 15.956222 15.955995 15.955203 15.955827 15.957072 15.957006 15.958334 15.954704 15.954895 15.954358 15.954315 21.398296 20.479702 20.497548 20.497335 2.538241 1.799967 1.916482 1.920315 2.126763 1.720024 2.647980 1.898045 1.671455 1.759154 1.688621 1.722297 1.899305 1.457959 1.743231 1.432786 1.526447 1.419446 1.605339 1.650768 1.672301 1.457157 1.163227 1.401507 1.274464 1.340423 1.294968 1.724894 1.443557 1.306249 1.584485 1.269621 1.470979 1.459606 1.631053 2.079383 2.381803 1.936716 2.003362 1.865532 1.150090 1.833661 1.840015 1.758093 1.880444 1.735186 1.393967 2.834833 1.812487 1.463714 1.870631 1.889258 1.572766 1.248948 1.349676 1.496166 1.810462 1.479923 1.530990 1.682031 1.673188 1.827642 1.194466 1.526702 2.075879 1.646862 2.129605 1.368718 1.196212 1.574301 1.104682 1.275144 1.420969 1.608232 1.484208 1.578191 1.324004 1.431937 1.921335 1.673121 1.792275 1.535451 1.469840 1.627917 1.388509 1.708259 1.742626 1.790356 1.999781 1.602777 1.885905 1.895298 1.889008 2.302937 1.623669 2.105991 2.416617 2.196149 1.744066 2.610843 1.636104 1.978320 2.513228 2.000264 2.071337 2.734264 2.132812 3.341742 2.113353 2.392189 2.442237 2.613583 2.759631 2.874357 2.410222 2.033196 2.469607 2.557302 2.771118 2.500941 2.583111 2.462368 2.929997 2.476894 2.495940 2.775852 2.727726 2.836470 2.608836 2.859602 2.772275 2.601253 2.855802 2.714161 2.688202 2.830006 2.868600 2.941067 2.732922 2.800400 2.530702 2.903428 2.715616 2.830021 2.739934 3.665595 2.840963 2.709726 2.825520 2.686066 2.788818 3.181620 3.666087 3.663268 3.810464 3.350022 3.830845 5.379225 16.518066 16.578512 16.516302 34.863713 57.409262 57.409058 57.397809 57.390593 57.405863 57.405097 57.408081 57.392312 57.389184 57.397662 57.382844 80.071810 80.071289 80.071317 80.069880 105.841384 561.937091 1.174382027931D+03 PT3441.100S 2018-02-20T23:58:51.000+01:00 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 Cl O N N N N C C C C C C C C C C C H H H H H H H H H H H 0.027901 -0.257634 -0.453119 -0.074333 -0.608240 0.029090 0.485570 0.195881 -0.459265 -0.298211 0.330249 -0.346130 -0.373329 0.074436 -0.284878 -0.350903 -0.541113 0.343042 0.239176 0.278959 0.246480 0.258010 0.302005 0.299874 0.246765 0.221436 0.223114 0.245167 0.00000 -14.01045 -10.00288 -10.00001 -9.98095 -9.96927 -9.96503 -9.95695 -9.95385 -9.91834 -9.91476 -9.90564 -9.90340 -9.18850 -7.01391 -7.00072 -7.00050 -0.96947 -0.93490 -0.89206 -0.86419 -0.82608 -0.77763 -0.76869 -0.71345 -0.68853 -0.68073 -0.64299 -0.61241 -0.59215 -0.56916 -0.54053 -0.52722 -0.50120 -0.49162 -0.48196 -0.47157 -0.45153 -0.43040 -0.41546 -0.41355 -0.40861 -0.40418 -0.38507 -0.37856 -0.37251 -0.36377 -0.35887 -0.33342 -0.31942 -0.31750 -0.29937 -0.28342 -0.28047 -0.27218 -0.25745 -0.24687 -0.23250 -0.21796 -0.20702 -0.17505 -0.06704 -0.06175 -0.04323 -0.02648 -0.01206 0.02498 0.04165 0.07139 0.07373 0.08701 0.09282 0.10337 0.10666 0.13694 0.14094 0.14521 0.15115 0.15825 0.16488 0.16738 0.17323 0.18753 0.19065 0.20829 0.21166 0.22243 0.22807 0.24280 0.24629 0.25591 0.26208 0.26644 0.27757 0.29138 0.29206 0.29355 0.30220 0.31767 0.32135 0.32464 0.33111 0.33637 0.34562 0.35239 0.36684 0.37396 0.38483 0.39076 0.39553 0.40071 0.40845 0.41614 0.41818 0.42650 0.42947 0.43117 0.44571 0.46247 0.48169 0.48409 0.49294 0.50550 0.53888 0.55580 0.56928 0.57306 0.58417 0.59897 0.60305 0.62572 0.63547 0.64891 0.65355 0.67509 0.68457 0.70525 0.72092 0.72697 0.74150 0.76008 0.77388 0.78052 0.80641 0.83253 0.83875 0.86143 0.88170 0.89495 0.91457 0.91962 0.92772 0.95758 0.97158 1.01205 1.01967 1.03568 1.04064 1.04512 1.06580 1.08841 1.09506 1.11307 1.15927 1.19060 1.20725 1.23489 1.31717 1.35333 1.37338 1.40939 1.45008 1.47401 1.53807 1.78836 5.87196 5.90638 5.90914 8.81621 22.26920 22.33925 22.47111 22.50965 22.53589 22.55321 22.57279 22.62433 22.66526 22.70705 22.77384 31.46708 31.48703 31.50689 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0.03038 -0.18439 -0.14661 0.48149 0.22284 -0.19990 -0.21473 0.65609 0.14285 0.35233 -0.27849 -0.20100 0.03479 0.04526 -0.13990 0.12381 0.07031 -0.05354 -0.05789 0.03256 0.00466 -0.28902 0.66707 0.29631 -1.30155 -0.53399 -0.20567 0.20900 -0.04150 -0.59158 -0.01550 0.15931 0.69526 -0.09419 0.45295 -0.19593 0.34592 1.26179 -0.04087 -1.91036 -0.16335 -0.63586 0.10365 -0.47313 -1.41521 -0.58427 0.52922 -0.14560 0.16631 0.01040 0.03906 -0.09420 -0.32531 0.00113 -0.00015 -0.00064 -0.01155 -0.03852 -0.00109 -0.01519 -0.11524 0.04075 0.03030 0.01625 -0.01379 -0.00263 -0.04998 -0.04655 -0.00174 0.00467 0.00049 -0.00317 -0.00851 -0.00241 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97486 1.01004 1.09064 0.91817 1.78668 1.79855 1.80197 0.22867 0.22759 0.22792 0.71698 0.86982 0.90741 0.67095 0.87638 0.97522 1.13233 0.85936 0.94551 0.90195 0.96393 1.17135 1.29330 0.16510 0.36760 0.46331 1.15907 0.83119 0.81653 0.75587 0.96256 1.02056 1.14970 0.11306 0.22524 0.43444 1.15969 0.83035 0.88261 0.74037 1.10364 0.96149 0.88258 0.19122 0.02541 0.30179 1.15912 0.83128 0.81881 0.77516 1.03943 0.93271 1.15802 0.27920 0.18365 0.48400 1.15972 0.83037 0.88739 0.72068 1.08956 0.97603 0.87790 0.15015 -0.02623 0.28244 1.17436 0.81413 0.76166 0.31383 0.80682 0.93053 0.84207 -0.08828 -0.17587 0.15805 1.17433 0.81418 0.76995 0.25832 0.86933 0.87895 0.82256 0.04747 -0.00078 0.18701 1.17433 0.81408 0.74408 0.56990 0.91321 0.90362 0.81040 0.12997 0.16187 0.24952 1.17435 0.81406 0.75303 0.54510 0.94427 0.90226 0.77861 0.04650 0.12391 0.22444 1.17446 0.81405 0.77488 0.31416 0.77393 0.92572 0.83294 -0.05575 -0.04645 0.16872 1.17431 0.81415 0.74651 0.51908 0.92333 0.89815 0.81592 0.06515 0.11181 0.26020 1.17435 0.81408 0.74909 0.56254 0.91411 0.91712 0.79459 0.03543 0.16032 0.23666 1.17429 0.81409 0.75568 0.30856 0.91823 0.83532 0.84404 -0.10216 -0.00096 0.20606 1.17437 0.81413 0.74405 0.61462 0.80061 0.89099 0.85329 0.05687 0.08153 0.24554 1.17442 0.81425 0.78102 0.46798 0.83178 0.96033 0.77837 0.19884 0.14918 0.20826 1.17435 0.81432 0.74805 0.68660 0.82260 0.86661 0.94622 0.14593 0.15340 0.17976 0.49333 0.18783 0.51609 0.26751 0.50555 0.17893 0.51563 0.24340 0.51120 0.23844 0.49363 0.20108 0.48677 0.19409 0.51477 0.23490 0.51181 0.26958 0.51172 0.26866 0.51294 0.24083 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 N N N N C C C C C C C C C C C H H H H H H H H H H H -0.049699 -0.263752 -0.468219 -0.079157 -0.661389 0.051991 0.462692 0.178670 -0.470969 -0.306530 0.323348 -0.328608 -0.358285 0.246858 -0.276005 -0.364427 -0.537840 0.318837 0.216406 0.315520 0.240975 0.250364 0.305290 0.319142 0.250335 0.218617 0.219614 0.246221 0.00000 1.54723916e+00 -2.06532353e+00 1.62074871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9327 -5.2495 0.4120 6.5722 -110.5267 -93.5670 -109.3553 1.7666 3.8644 -1.7779 -6.0437 10.9160 -4.8723 1.7666 3.8644 -1.7779 348.8481 3.6937 -4.3983 14.7399 -72.5500 22.7183 31.5830 8.7880 -6.6819 -7.0015 -8101.1999 -793.3340 -175.8709 -173.6423 23.5600 -95.4419 69.9547 -53.8572 89.8704 -1501.0738 -1451.5516 -187.8723 15.0890 -9.3037 -55.9477 0 -1179.0387248 5.674E-9 2.2E-5 -4.4933081,8.1157645,-3.6224564,1.3134505,2.8730882,-1.3218439 C01 [X(C11H11Cl1N4O1)] 1.5472392 -2.0653235 0.1620749 @ -0.000040246 -0.000005478 0.000001110 0.000012756 0.000003237 -0.000022663 0.000012823 0.000018470 0.000023776 0.000023228 0.000012962 0.000032794 -0.000025826 -0.000038024 -0.000010299 -0.000038987 0.000030038 0.000033166 -0.000011592 0.000010582 -0.000014452 -0.000049320 0.000000025 -0.000022487 -0.000000020 -0.000001845 0.000005440 -0.000018398 -0.000000794 -0.000006111 -0.000011216 0.000024226 0.000006807 -0.000003967 -0.000013698 0.000000976 0.000006675 -0.000029381 0.000014515 0.000065467 0.000030940 0.000017829 0.000038255 -0.000009086 -0.000000535 0.000022576 -0.000043490 -0.000098552 0.000016758 0.000013539 0.000007318 0.000004109 0.000018823 -0.000010422 0.000007174 -0.000000542 0.000002630 -0.000002444 0.000000291 0.000002502 -0.000002813 -0.000004211 -0.000004698 0.000001355 -0.000000192 -0.000001762 -0.000024854 -0.000008628 0.000008207 0.000021220 0.000011383 -0.000007178 0.000005992 0.000009287 0.000040041 0.000001419 -0.000008925 0.000003089 -0.000005505 -0.000013090 -0.000003163 -0.000004619 -0.000006421 0.000002122 239.5968999999999 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000259540 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.5968999999999 0 1 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32075.inp" -scrdir="/scratch/" chk=000259540-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 000259540 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000106 0.000037 0.023603 0.007654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.2349880916 200 464 200 65 65 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 0 239.5968999999999 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.782280 0.000000 5.201311 5.667361 0.000000 4.592461 6.657101 2.406419 0.000000 3.104075 8.386580 2.794070 3.732000 0.000000 2.737179 9.074220 4.169409 2.423379 3.737581 0.000000 6.582218 4.243391 1.424847 3.039579 4.188789 5.236370 0.000000 4.112031 6.680026 1.386600 1.367552 2.480924 2.786171 2.555279 0.000000 7.566791 3.762029 2.425284 4.430477 4.834822 6.526798 1.418510 3.767731 0.000000 7.223066 3.695536 2.513907 2.970039 5.247493 5.384567 1.423134 3.128104 2.448232 0.000000 9.400310 1.405029 4.264557 5.395370 6.984696 7.789535 2.841861 5.311177 2.441461 2.455608 0.000000 8.926553 2.500699 3.735293 5.439584 6.238328 7.695027 2.464657 5.002697 1.410357 2.839147 1.416769 0.000000 8.627172 2.388175 3.778091 4.319706 6.551993 6.742531 2.446880 4.526560 2.809088 1.404905 1.416708 2.448485 0.000000 2.789662 8.021477 2.418367 2.458117 1.404728 2.440075 3.802600 1.451556 4.806202 4.552860 6.631013 6.148905 5.940957 0.000000 1.844216 9.067014 3.659443 2.748491 2.494584 1.343342 4.950431 2.402606 6.081977 5.445100 7.708461 7.375724 6.848974 1.407537 0.000000 3.995420 7.932906 3.619626 1.360951 4.151332 1.361046 4.394731 2.329584 5.773670 4.268407 6.711774 6.798711 5.565526 2.747056 2.292948 0.000000 11.721986 1.463470 6.525680 7.840642 9.113020 10.225945 5.145701 7.684169 4.298170 4.904304 2.450334 2.888823 3.725339 8.937547 10.086164 9.157865 0.000000 5.138698 6.148500 1.024796 3.266994 2.337786 4.643409 2.077275 2.028055 2.527879 3.388189 4.753420 3.936358 4.523874 2.496134 3.867093 4.342681 6.818914 0.000000 7.413649 4.658942 2.633293 4.936674 4.483027 6.773698 2.184164 4.011405 1.098221 3.446400 3.431622 2.166263 3.907285 4.764984 6.124488 6.216411 4.949575 2.284301 0.000000 6.763086 4.565646 2.759437 2.252013 5.229282 4.644093 2.173877 2.854114 3.433303 1.090593 3.448092 3.929532 2.177986 4.284551 4.930914 3.416705 5.867718 3.760524 4.343961 0.000000 9.709564 2.796967 4.590549 6.464922 6.881469 8.658824 3.446180 5.921270 2.165521 3.932782 2.194958 1.093829 3.450128 6.963137 8.247175 7.822579 2.592163 4.602549 2.474426 5.023064 0.000000 9.258198 2.564658 4.681981 4.768001 7.416963 7.150546 3.443980 5.232408 3.903213 2.175576 2.164113 3.430965 1.094293 6.672859 7.437095 5.879206 4.024376 5.506242 5.001354 2.523324 4.346012 0.000000 3.949869 8.009580 2.713607 4.085063 1.022743 4.456539 3.965555 2.779205 4.440030 5.104492 6.631153 5.810535 6.320922 2.087105 3.295156 4.698613 8.657842 2.163320 4.019365 5.226361 6.387538 7.230554 0.000000 2.604715 9.397037 3.802619 4.518870 1.022529 4.009385 5.201706 3.372985 5.805862 6.252039 7.995206 7.213582 7.566814 2.066254 2.669929 4.702573 10.096380 3.300141 5.374084 6.186261 7.812160 8.421859 1.725106 0.000000 4.833753 8.167157 4.498106 2.098139 5.242881 2.097087 5.051074 3.311315 6.458497 4.634295 7.056234 7.341469 5.790884 3.838877 3.276366 1.092493 9.477558 5.305452 7.021414 3.639349 8.402595 5.905094 5.767292 5.778388 0.000000 11.688347 2.133447 6.511840 8.025529 8.950496 10.364458 5.199025 7.734074 4.223032 5.138196 2.775237 2.874636 4.095704 8.903001 10.118784 9.365748 1.107969 6.718032 4.740544 6.143330 2.384004 4.524589 8.386221 9.918244 9.766405 0.000000 11.680975 2.133332 6.516485 7.954076 9.036708 10.290270 5.196664 7.718594 4.222533 5.132722 2.773898 2.874665 4.091521 8.924965 10.094861 9.274869 1.107917 6.704608 4.741420 6.130510 2.386433 4.517806 8.638861 9.988155 9.644477 1.810017 0.000000 12.707231 2.048165 7.528844 8.687138 10.159937 11.097284 6.126039 8.634303 5.365157 5.727250 3.328496 3.961965 4.436202 9.927454 11.034067 9.972984 1.099854 7.873831 6.046373 6.613746 3.685704 4.495317 9.711552 11.151624 10.207969 1.804433 1.804462 0.000000 C11H11ClN4O 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 0 239.5968999999999 AuxInfo=1/0/N:17,9,10,12,13,16,7,11,14,15,8,1,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:28ClONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s7;s2;s9s11;s10s11;s5s8;s1s6s14;s4s6;s2;s3;s9;s10;s12;s13;s5;s5;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5379194 0.1511612 0.1380601 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= 8256 NPrTT= 42005 LenC2= 7015 LenP2D= 22975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1178.81207909545 -1178.79311556866 0.018963526788 -1178.97983797702 -0.186722408357 -1179.00645757135 -0.026619594338 -1179.03323588999 -0.026778318637 -1179.03821740061 -0.004981510616 -1179.03863660468 -0.000419204076 -1179.03866480506 -0.000028200375 -1179.03868549730 -0.000020692243 -1179.03874615909 -0.000060661791 -1179.03874614193 0.000000017161 -1179.03874634209 -0.000000200155 -1179.03874644658 -0.000000104492 -1179.03874646247 -0.000000015892 -1179.03874646395 -0.000000001477 -1179.03874646411 -0.000000000159 -1179.03874646411 -0.000000000005 -1179.03874646409 0.000000000017 -1179.03874646 18 1.174382051833e+03 -5.159004243499e+03 1.610348457110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083744. 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= 20100 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= 1.01D-14 1.15D-09 XBig12= 8.51D+02 2.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.95D+02 2.32D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.13D+00 2.30D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.99D-03 5.64D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 5.38D-07 7.05D-05. 12 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 5.75D-11 6.88D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 5.16D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.639 -4.216 165.862 -0.867 -1.606 69.224 559.915 -13.161 381.687 -4.925 -6.400 104.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.800S 2018-02-21T00:04:54.000+01:00 -100.70963 -18.79407 -14.05370 -14.03627 -14.01395 -14.01046 -10.00288 -10.00001 -9.98095 -9.96927 -9.96504 -9.95695 -9.95385 -9.91834 -9.91477 -9.90564 -9.90340 -9.18849 -7.01390 -7.00071 -7.00049 -0.96948 -0.93490 -0.89207 -0.86419 -0.82608 -0.77763 -0.76868 -0.71345 -0.68854 -0.68073 -0.64299 -0.61241 -0.59215 -0.56916 -0.54053 -0.52722 -0.50120 -0.49162 -0.48196 -0.47157 -0.45153 -0.43040 -0.41547 -0.41355 -0.40861 -0.40418 -0.38507 -0.37856 -0.37251 -0.36377 -0.35888 -0.33342 -0.31942 -0.31750 -0.29937 -0.28342 -0.28047 -0.27217 -0.25746 -0.24687 -0.23251 -0.21797 -0.20702 -0.17505 -0.06705 -0.06175 -0.04323 -0.02648 -0.01206 0.02498 0.04163 0.07139 0.07373 0.08701 0.09282 0.10337 0.10666 0.13694 0.14094 0.14520 0.15114 0.15826 0.16488 0.16737 0.17324 0.18753 0.19065 0.20829 0.21168 0.22243 0.22805 0.24291 0.24631 0.25591 0.26206 0.26645 0.27765 0.29137 0.29206 0.29354 0.30218 0.31764 0.32137 0.32465 0.33109 0.33639 0.34564 0.35241 0.36686 0.37397 0.38485 0.39078 0.39552 0.40073 0.40843 0.41614 0.41822 0.42650 0.42950 0.43118 0.44574 0.46244 0.48170 0.48410 0.49294 0.50551 0.53889 0.55580 0.56930 0.57307 0.58418 0.59895 0.60307 0.62572 0.63545 0.64882 0.65351 0.67508 0.68456 0.70524 0.72090 0.72694 0.74149 0.76008 0.77388 0.78051 0.80642 0.83255 0.83876 0.86141 0.88169 0.89493 0.91457 0.91962 0.92773 0.95758 0.97161 1.01202 1.01968 1.03570 1.04065 1.04510 1.06576 1.08846 1.09503 1.11304 1.15929 1.19059 1.20722 1.23489 1.31719 1.35340 1.37336 1.40942 1.45008 1.47400 1.53810 1.78836 5.87201 5.90639 5.90915 8.81623 22.26920 22.33925 22.47110 22.50965 22.53589 22.55321 22.57279 22.62433 22.66526 22.70705 22.77384 31.46708 31.48703 31.50689 31.54712 41.55709 217.71831 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 N N N N C C C C C C C C C C C H H H H H H H H H H H -0.049690 -0.263686 -0.468169 -0.079289 -0.661396 0.051956 0.462769 0.178748 -0.470778 -0.306681 0.322970 -0.328414 -0.358231 0.246867 -0.275966 -0.364425 -0.537888 0.318837 0.216346 0.315519 0.240978 0.250328 0.305283 0.319140 0.250356 0.218648 0.219642 0.246226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N N N C C C C C C C C C C C -0.049690 -0.263686 -0.149332 -0.079289 -0.036972 0.051956 0.462769 0.178748 -0.254432 0.008838 0.322970 -0.087436 -0.107904 0.246867 -0.275966 -0.114069 0.146629 0.00000 1.45164161e+00 -2.11835664e+00 -3.02069554e-01 3.20639234e+02 -4.21606223e+00 1.65862219e+02 -8.66962571e-01 -1.60565788e+00 6.92239708e+01 -8.8076 -0.0025 -0.0020 -0.0014 1.3296 5.7749 30.9761 38.5967 73.1371 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 30.9549 38.5340 73.1266 83.9241 114.6202 165.0798 183.6287 198.1475 212.0365 238.0440 241.5742 301.6104 310.2469 324.2645 364.2845 383.8546 414.8426 416.6190 482.3429 522.3593 525.1516 545.1483 586.4077 591.2295 628.3554 640.2661 670.7691 696.2227 721.9040 741.9473 763.8213 790.0156 798.9738 821.7715 849.3491 902.2179 915.3456 915.9620 986.2735 989.2215 1001.1294 1083.8560 1113.4838 1115.7048 1136.0557 1157.2765 1183.2924 1189.4464 1220.3878 1249.5183 1298.4341 1304.6025 1332.5534 1366.5506 1393.9122 1422.9164 1437.0975 1454.2163 1463.5930 1466.9627 1473.3671 1503.9753 1551.3812 1559.7343 1596.3266 1629.3571 1637.5600 2955.5968 3041.8717 3108.5038 3124.4565 3161.8131 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