Gaussian 09 GINC-KIMIK2027 CBGUSER 000034908 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.4820999999999 0 1 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28769.inp" -scrdir="/scratch/" chk=000034908.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000034908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 16 16 16 12 14 12 15 14 15 15 28 29 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 16 1.8107 1.8085 1.81 1.3351 1.3427 1.335 1.3428 1.3427 1.3427 1.4117 1.0105 1.0107 1.5319 1.5329 1.0973 1.0969 1.5292 1.0954 1.0965 1.5081 1.0971 1.0971 1.5203 1.0962 1.0962 1.0947 1.0946 1.0947 1.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 15 15 28 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 4 4 5 11 11 11 25 25 26 4 4 6 5 5 6 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 15 28 29 29 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 5 10 10 25 26 27 26 27 27 6 16 16 6 7 7 2 3 14 3 14 14 112.7063 112.6975 113.3701 119.4633 119.4555 121.0812 113.0299 109.3734 109.2772 109.5091 108.514 106.9522 111.2183 110.4408 109.5513 108.404 109.7639 107.3774 113.8305 109.7133 108.9204 109.1059 108.7232 106.2681 111.4834 109.8581 109.874 109.243 109.0466 107.2344 127.9625 116.0194 116.0181 111.008 110.2628 110.9964 108.0803 108.298 108.089 126.6301 116.6881 116.6818 126.6335 116.6794 116.6871 105.5672 107.8668 110.8322 105.7787 115.7414 110.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 15 15 12 12 15 15 14 14 28 28 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 21 21 22 22 9 9 9 23 23 23 24 24 24 4 4 4 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 14 14 12 12 15 15 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 5 10 6 16 4 10 6 7 4 16 5 7 5 6 5 6 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 4 5 4 5 4 5 25 26 27 25 26 27 25 26 27 1 2 3 1 2 3 0.0091 -179.9926 -0.0082 179.9836 -0.0145 179.9872 0.0202 -179.9831 0.013 -179.9787 -0.0197 179.9836 -179.9638 0.0332 -0.0415 179.9555 178.9476 -60.6458 57.427 -58.7672 61.6394 179.7122 58.0032 178.4098 -63.5174 63.1203 -59.4519 -175.3893 -59.089 178.3388 62.4014 -175.5033 61.9245 -54.0129 -178.4183 60.3352 -57.4086 59.98 -61.2666 -179.0103 -57.0218 -178.2684 63.9878 -90.0024 89.9961 32.9027 -147.0989 148.3977 -31.6038 60.3032 -179.9512 -60.2022 -178.0928 -58.3471 61.4019 -61.1883 58.5574 178.3064 59.9989 -179.8529 -59.5949 -120.0085 0.1397 120.3977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43737 LenC2= 7829 LenP2D= 24249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.86D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00141 0.00264 0.00377 0.00483 0.00769 0.01536 0.01541 0.01890 0.02383 0.02584 0.03049 0.03523 0.03568 0.03789 0.03948 0.04282 0.04650 0.04819 0.04841 0.04867 0.05327 0.05525 0.05639 0.07678 0.08364 0.08435 0.08922 0.10999 0.11661 0.12172 0.12210 0.12345 0.12784 0.15171 0.15847 0.15899 0.15987 0.16068 0.18179 0.19440 0.20759 0.21162 0.21722 0.22118 0.23365 0.23982 0.24808 0.25096 0.25387 0.25758 0.26246 0.26898 0.27973 0.28863 0.29713 0.30019 0.30630 0.33331 0.33464 0.33847 0.33995 0.34021 0.34118 0.34198 0.34265 0.34271 0.34318 0.34648 0.34725 0.35574 0.41647 0.44464 0.45890 0.45964 0.47533 0.49209 0.52151 0.54951 0.57470 0.61542 RFO step: Lambda=-3.98835411D-08. 1 2 0.00087551 0.00000045 0.00000026 0.00000001 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 A46 A47 A48 A49 A50 A51 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 3.53722 3.48725 3.51730 2.59841 2.57886 2.58320 2.59526 2.55110 2.61738 2.57766 1.92334 1.92280 2.91931 2.94268 2.09301 2.09394 2.92150 2.09605 2.09634 2.84682 2.08437 2.09021 2.91774 2.09634 2.09654 2.09064 2.08920 2.09062 2.90214 2.00859 2.01649 1.98862 2.08002 2.08164 2.12153 1.98372 1.92040 1.90823 1.89731 1.88363 1.86665 1.96572 1.91938 1.91071 1.90497 1.90984 1.84960 1.96071 1.92368 1.89885 1.88945 1.88944 1.90064 1.96924 1.90573 1.90563 1.91301 1.91212 1.85456 2.16446 2.06463 2.05404 1.93631 1.94675 1.93712 1.88208 1.87673 1.88206 2.20874 2.01424 2.06004 2.17946 2.06435 2.03937 1.89647 1.89893 1.88589 1.89597 1.97075 1.91464 -0.00365 3.12660 0.00254 -3.11886 0.00249 -3.12782 0.00001 -3.13991 -0.00035 3.12058 -0.00102 3.13893 3.13946 -0.00059 -0.00001 -3.14007 3.10016 -1.05415 0.97125 -1.05075 1.07813 3.10353 0.99442 3.12330 -1.13449 1.14161 -0.96706 -3.04989 -1.00339 -3.11206 1.08829 -3.02206 1.15246 -0.93038 3.13830 1.00650 -1.01431 1.00129 -1.13051 3.13187 -1.01548 3.13591 1.11510 -1.93025 1.20073 0.19801 -2.95421 2.25579 -0.89642 1.03574 3.13434 -1.04971 -3.11975 -1.02114 1.07799 -1.09119 1.00742 3.10655 1.14199 -3.04317 -0.92578 -1.98123 0.11680 2.23419 -0.00001 0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00007 0.00015 -0.00010 -0.00002 0.00002 -0.00007 -0.00008 -0.00003 0.00004 -0.00004 0.00006 0.00000 -0.00001 0.00004 -0.00002 0.00003 0.00033 0.00028 0.00031 0.00027 0.00023 0.00026 0.00030 0.00025 0.00028 -0.00006 -0.00009 -0.00008 -0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00077 -0.00069 -0.00070 -0.00062 -0.00074 -0.00066 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00017 0.00016 0.00016 0.00024 0.00023 0.00023 -0.00005 0.00004 0.00006 -0.00006 -0.00007 0.00006 0.00008 -0.00003 -0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00007 -0.00006 0.00001 -0.00004 0.00008 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00010 0.00000 0.00000 -0.00013 0.00004 -0.00006 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00004 0.00011 -0.00015 0.00003 0.00001 -0.00007 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00003 -0.00006 0.00003 0.00002 -0.00007 -0.00001 -0.00001 0.00012 -0.00004 0.00042 0.00028 -0.00024 -0.00027 -0.00021 -0.00007 -0.00022 -0.00019 -0.00014 -0.00011 0.00039 0.00035 -0.00006 -0.00003 -0.00003 0.00001 0.00064 0.00065 0.00063 0.00059 0.00060 0.00058 0.00048 0.00049 0.00048 0.00015 0.00009 -0.00002 0.00021 0.00015 0.00004 0.00026 0.00020 0.00009 -0.00035 -0.00033 -0.00037 -0.00037 -0.00035 -0.00038 -0.00036 -0.00034 -0.00038 0.00061 0.00048 0.00072 0.00059 0.00070 0.00057 0.00039 0.00044 0.00041 0.00036 0.00040 0.00038 0.00040 0.00045 0.00043 0.00040 0.00049 0.00052 0.00037 0.00046 0.00049 -0.00004 0.00001 0.00005 -0.00007 -0.00007 0.00006 0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00010 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00009 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00003 -0.00007 0.00010 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00017 -0.00002 -0.00001 -0.00013 0.00001 -0.00006 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00005 0.00012 -0.00017 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00007 -0.00002 -0.00002 0.00011 -0.00002 0.00049 0.00044 -0.00034 -0.00029 -0.00019 -0.00014 -0.00031 -0.00022 -0.00010 -0.00014 0.00044 0.00035 -0.00007 0.00002 -0.00005 0.00004 0.00096 0.00093 0.00094 0.00086 0.00082 0.00084 0.00078 0.00075 0.00076 0.00008 0.00000 -0.00010 0.00019 0.00010 0.00000 0.00023 0.00014 0.00004 -0.00035 -0.00032 -0.00036 -0.00032 -0.00029 -0.00033 -0.00033 -0.00030 -0.00034 -0.00016 -0.00021 0.00002 -0.00002 -0.00004 -0.00009 0.00039 0.00043 0.00040 0.00034 0.00038 0.00035 0.00040 0.00044 0.00041 0.00057 0.00064 0.00068 0.00061 0.00068 0.00072 3.53718 3.48725 3.51735 2.59834 2.57880 2.58326 2.59531 2.55108 2.61733 2.57766 1.92334 1.92280 2.91929 2.94258 2.09303 2.09396 2.92153 2.09605 2.09633 2.84683 2.08436 2.09022 2.91771 2.09634 2.09653 2.09064 2.08921 2.09063 2.90209 2.00859 2.01640 1.98862 2.08000 2.08163 2.12156 1.98376 1.92033 1.90827 1.89724 1.88373 1.86660 1.96571 1.91937 1.91072 1.90495 1.90985 1.84961 1.96069 1.92385 1.89883 1.88944 1.88931 1.90065 1.96918 1.90571 1.90564 1.91304 1.91213 1.85460 2.16451 2.06475 2.05387 1.93635 1.94676 1.93706 1.88209 1.87674 1.88207 2.20876 2.01421 2.06005 2.17949 2.06430 2.03939 1.89649 1.89886 1.88587 1.89595 1.97086 1.91462 -0.00315 3.12704 0.00220 -3.11916 0.00229 -3.12797 -0.00030 -3.14013 -0.00045 3.12043 -0.00057 3.13928 3.13940 -0.00058 -0.00006 -3.14003 3.10112 -1.05322 0.97219 -1.04989 1.07895 3.10436 0.99520 3.12405 -1.13373 1.14169 -0.96706 -3.04999 -1.00321 -3.11196 1.08829 -3.02184 1.15260 -0.93034 3.13795 1.00618 -1.01466 1.00097 -1.13080 3.13154 -1.01581 3.13560 1.11476 -1.93041 1.20051 0.19803 -2.95423 2.25575 -0.89651 1.03613 3.13477 -1.04931 -3.11941 -1.02077 1.07834 -1.09079 1.00786 3.10696 1.14255 -3.04252 -0.92510 -1.98063 0.11748 2.23491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.002697 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.998315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 16 16 16 12 14 12 15 14 15 15 28 29 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 16 1.8718 1.8454 1.8613 1.375 1.3647 1.367 1.3734 1.35 1.3851 1.364 1.0178 1.0175 1.5448 1.5572 1.1076 1.1081 1.546 1.1092 1.1093 1.5065 1.103 1.1061 1.544 1.1093 1.1094 1.1063 1.1056 1.1063 1.5357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 15 15 28 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 4 4 5 11 11 11 25 25 26 4 4 6 5 5 6 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 15 28 29 29 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 5 10 10 25 26 27 26 27 27 6 16 16 6 7 7 2 3 14 3 14 14 115.084 115.5363 113.9396 119.1763 119.2692 121.5544 113.6587 110.0306 109.3336 108.7076 107.9241 106.9509 112.6274 109.9726 109.4755 109.1465 109.4255 105.974 112.3406 110.2187 108.7961 108.2574 108.2569 108.8985 112.8292 109.1904 109.1844 109.6074 109.5563 106.2587 124.0144 118.2947 117.6879 110.9423 111.5408 110.9889 107.8355 107.5289 107.8343 126.5513 115.4076 118.0315 124.8741 118.2785 116.8474 108.6599 108.8009 108.0537 108.631 112.9155 109.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 12 12 15 15 12 12 15 15 14 14 28 28 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 21 21 22 22 9 9 9 23 23 23 24 24 24 4 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 12 12 14 14 12 12 15 15 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 5 10 6 16 4 10 6 7 4 16 5 7 5 6 5 6 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 4 5 4 5 4 5 25 26 27 25 26 27 25 26 27 1 2 3 1 2 -0.2088 179.1411 0.1455 -178.6978 0.1425 -179.2111 0.0003 -179.9038 -0.0203 178.796 -0.0582 179.8472 179.8778 -0.034 -0.0007 -179.9125 177.6261 -60.3982 55.6486 -60.2034 61.7723 177.8191 56.9762 178.9519 -65.0013 65.4094 -55.4082 -174.7459 -57.4902 -178.3078 62.3546 -173.1513 66.0311 -53.3066 179.8113 57.6683 -58.1155 57.3696 -64.7733 179.4429 -58.1829 179.6741 63.8903 -110.5949 68.7965 11.345 -169.2636 129.2474 -51.3611 59.3435 179.5847 -60.1439 -178.7483 -58.5071 61.7643 -62.5203 57.7209 177.9923 65.431 -174.3606 -53.0431 -113.5162 6.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.4820999999999 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882174 0.000000 2.926771 2.885636 0.000000 3.125399 4.036245 3.116171 0.000000 5.104623 5.217998 5.098582 2.399498 0.000000 3.718693 2.910893 3.718058 2.399408 2.399568 0.000000 5.934546 4.977086 5.933504 4.092609 2.344852 2.344846 0.000000 5.548210 7.124970 6.233590 3.281241 3.281147 4.992099 5.487883 0.000000 4.636792 6.719129 5.856861 3.241238 4.066869 5.124494 6.113509 1.531877 0.000000 5.279405 6.402369 5.268406 2.413138 2.413097 4.171752 4.757885 1.532877 2.556096 0.000000 5.599573 7.868003 7.226104 4.696685 5.286068 6.362153 7.169699 2.526051 1.529246 3.905533 0.000000 4.333417 5.021806 4.324702 1.335070 1.335042 2.663658 3.524821 2.547956 3.106079 1.508095 4.511574 0.000000 5.356809 7.940134 7.361610 5.317167 6.341684 6.961497 8.082843 3.879649 2.520512 5.075934 1.520339 5.472927 0.000000 2.724127 2.799011 2.719973 1.342732 2.681087 1.342704 3.537796 4.433670 4.321797 3.612931 5.656229 2.229190 6.131135 0.000000 4.759715 4.249880 4.756870 2.680943 1.342848 1.342726 1.411666 4.433680 4.931713 3.612934 6.123466 2.229150 6.983078 2.244117 0.000000 1.810733 1.808465 1.810015 2.413116 4.171794 2.413011 4.757795 5.551682 5.107586 4.826228 6.361314 3.600039 6.507878 1.490708 3.612807 0.000000 5.914048 7.286871 6.802726 3.715944 3.090118 4.942582 5.048305 1.097318 2.160087 2.162703 2.751874 2.792894 4.172693 4.653544 4.203879 5.882780 0.000000 6.489331 8.151096 7.040572 4.218311 4.171587 6.023266 6.405015 1.096855 2.158511 2.149554 2.744109 3.471053 4.150309 5.439898 5.406175 6.526134 1.763257 0.000000 3.710320 5.762336 5.234011 2.678607 3.690163 4.316305 5.496618 2.172263 1.095436 2.818665 2.143908 2.791157 2.743083 3.529211 4.298966 4.246145 2.511391 3.071319 0.000000 4.557773 6.801375 5.509390 3.310525 4.610860 5.497902 6.744559 2.161789 1.096545 2.780439 2.162191 3.441828 2.740994 4.489951 5.458371 5.076226 3.065802 2.509474 1.766324 0.000000 5.246321 6.520631 4.909522 2.538137 3.258677 4.647901 5.558348 2.165164 2.799160 1.097120 4.205956 2.135685 5.206823 3.843155 4.321613 4.826657 3.069589 2.491076 3.166989 2.574432 0.000000 6.271614 7.101827 6.001582 3.259607 2.525455 4.641714 4.754671 2.154985 3.488698 1.097102 4.676934 2.130770 5.974522 4.319919 3.832723 5.631199 2.497532 2.427772 3.826780 3.756300 1.755468 0.000000 5.948740 8.004751 7.716734 5.009995 5.176895 6.320885 6.842243 2.770752 2.163154 4.205602 1.096230 4.660363 2.147491 5.826545 5.961545 6.644153 2.542398 3.093408 2.482774 3.069017 4.746509 4.860726 0.000000 6.539627 8.807943 7.935203 5.391167 5.869845 7.193729 7.882047 2.747655 2.163331 4.179075 1.096195 5.083448 2.144950 6.472587 6.851070 7.228557 3.067862 2.508902 3.055857 2.521845 4.379384 4.798015 1.765060 0.000000 5.341967 8.061502 7.139848 5.406889 6.740879 7.287269 8.608894 4.192985 2.782706 5.224539 2.168688 5.710382 1.094730 6.300035 7.405903 6.535710 4.726658 4.356876 3.116689 2.550523 5.122684 6.161740 3.066160 2.500540 0.000000 6.318490 8.898840 8.435731 6.370304 7.232939 7.915787 8.904775 4.679335 3.471393 5.996676 2.159191 6.449391 1.094551 7.153933 7.883857 7.534533 4.839581 4.818175 3.741883 3.748315 6.176140 6.822389 2.474049 2.472382 1.772067 0.000000 4.591209 7.167336 6.891981 5.023203 6.143718 6.420958 7.663016 4.208887 2.781699 5.246083 2.168486 5.334726 1.094655 5.628572 6.586686 5.876287 4.403219 4.720727 2.551968 3.093619 5.441230 6.211740 2.504685 3.064198 1.774591 1.772104 0.000000 6.072926 4.688340 6.074309 4.673230 3.260899 2.532028 1.010508 6.380534 6.874301 5.655187 7.913068 4.326695 8.712522 3.859802 2.101718 4.846430 5.950893 7.336307 6.156478 7.484952 6.399104 5.716589 7.571529 8.691117 9.242616 9.531012 8.192535 0.000000 6.771070 5.977819 6.769283 4.673184 2.531875 3.260949 1.010656 5.507149 6.334433 4.846370 7.309024 3.850115 8.358129 4.341328 2.101758 5.655156 4.949634 6.322606 5.850130 7.031820 5.735160 4.642743 6.905032 7.927769 8.933195 9.124195 8.034953 1.759836 0.000000 0.4508204 0.2570637 0.1983651 -14.02613 -14.02455 -10.07503 -10.03662 -10.01763 -9.99568 -9.89823 -9.89344 -9.88042 -9.87813 -9.87044 -9.20033 -9.19965 -9.19651 -7.02693 -7.02628 -7.02337 -7.01194 -7.01147 -7.01126 -7.01075 -7.00794 -7.00750 -0.99754 -0.90115 -0.88471 -0.85864 -0.82439 -0.76955 -0.76459 -0.73669 -0.70004 -0.67810 -0.64377 -0.60388 -0.57205 -0.55499 -0.53376 -0.51375 -0.49674 -0.47932 -0.46090 -0.45153 -0.43246 -0.42259 -0.41945 -0.39480 -0.38733 -0.37471 -0.35310 -0.34542 -0.34426 -0.33111 -0.32184 -0.30627 -0.30390 -0.30249 -0.29573 -0.29410 -0.28496 -0.27619 -0.27285 -0.27031 -0.26882 -0.25758 -0.24088 -0.24047 -0.23129 -0.11206 -0.07630 -0.06147 -0.03312 -0.00411 0.05371 0.06145 0.09207 0.09810 0.10365 0.10808 0.12427 0.14550 0.14782 0.15101 0.15572 0.15778 0.16368 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22397 0.97483 1.01084 1.09405 0.90716 1.79560 1.79207 1.79961 0.22781 0.22824 0.22734 0.83346 0.78694 0.88648 0.75309 0.72551 0.84311 0.74387 1.22397 0.97495 1.01035 1.09666 0.89575 1.78612 1.80352 1.79765 0.22886 0.22683 0.22764 0.71006 0.93824 0.85961 0.57775 0.93032 0.80668 0.74387 1.22397 0.97483 1.01083 1.09419 0.90708 1.80242 1.80117 1.78371 0.22707 0.22720 0.22909 0.92266 0.90618 0.67862 0.90671 0.90243 0.50974 1.15973 0.83018 0.89462 0.72322 0.95439 1.05444 0.94996 0.03204 0.10579 0.24027 1.15970 0.83027 0.89390 0.70800 0.95485 1.10682 0.90302 0.05667 0.23791 0.15125 1.15969 0.83030 0.89134 0.70620 1.08431 0.92716 0.95149 0.27819 -0.07758 0.25155 1.15910 0.83133 0.82422 0.73184 1.04374 0.98210 1.11343 0.27801 0.20868 0.42010 1.17427 0.81420 0.72781 0.61130 0.87187 0.89221 0.90623 0.12578 0.11726 0.15027 1.17426 0.81423 0.72637 0.59804 0.89418 0.87269 0.91057 0.10897 0.08136 0.16073 1.17421 0.81412 0.72511 0.66265 0.85662 0.94886 0.89735 0.07855 0.18967 0.16326 1.17426 0.81425 0.72540 0.59105 0.88925 0.87945 0.90691 0.13669 0.08239 0.16100 1.17442 0.81395 0.78880 0.31650 0.90167 0.86541 0.79008 -0.00627 0.17033 0.14397 1.17422 0.81433 0.72664 0.67022 0.92345 0.87910 0.92066 0.22780 0.13964 0.22440 1.17434 0.81407 0.78064 0.22783 0.86989 0.89275 0.81516 0.09469 -0.19565 0.20132 1.17438 0.81420 0.78551 0.23071 0.86824 0.87312 0.81118 0.19805 0.13231 0.14510 1.17461 0.81361 0.69003 1.21267 0.80510 0.88836 0.78588 0.18980 0.21464 0.17321 0.51755 0.26787 0.51848 0.26410 0.51923 0.27266 0.51755 0.28488 0.51310 0.26040 0.51434 0.25697 0.51955 0.28275 0.51952 0.28522 0.51535 0.27073 0.51632 0.26774 0.51528 0.27129 0.49037 0.17017 0.49056 0.17248 0.7308 -3.9783 -1.0492 4.1788 -113.9623 -110.8787 -113.2633 8.7100 4.4062 4.2616 -1.2608 1.8228 -0.5619 8.7100 4.4062 4.2616 102.6018 -186.3212 0.0579 9.3126 -72.3629 -5.6864 27.3353 -57.4753 -23.4265 -16.3805 -4426.6146 -2253.0692 -753.1019 277.1613 91.9319 347.5235 91.0474 39.2502 15.5634 -1105.6016 -831.2221 -487.3753 40.0006 72.0102 95.9725 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 0 270.4820999999999 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019840 0.000000 3.035403 3.010706 0.000000 3.187436 4.079616 3.090034 0.000000 5.123675 5.285832 5.183390 2.421199 0.000000 3.720681 2.937767 3.858633 2.424690 2.445344 0.000000 5.897271 5.009405 6.079528 4.093980 2.349828 2.342102 0.000000 5.880442 7.388877 6.463707 3.511490 3.122641 5.055450 5.297187 0.000000 5.133705 7.149372 6.362455 3.616155 3.866596 5.210363 5.830601 1.544835 0.000000 5.361005 6.509778 5.273083 2.474650 2.460043 4.262682 4.809702 1.557202 2.596552 0.000000 6.266329 8.399767 7.828939 5.109372 5.052912 6.451614 6.787054 2.571833 1.545989 3.972462 0.000000 4.402096 5.128995 4.367253 1.375020 1.366971 2.756283 3.568446 2.545140 3.140697 1.506475 4.566488 0.000000 6.140134 8.586594 8.165616 5.787806 6.111317 7.059898 7.655001 3.952329 2.574153 5.170370 1.544000 5.556245 0.000000 2.764770 2.823277 2.783898 1.364675 2.720205 1.349985 3.536022 4.623236 4.623320 3.698937 6.003664 2.311720 6.533654 0.000000 4.785125 4.317137 4.915413 2.730001 1.373353 1.385058 1.364041 4.361484 4.820693 3.700148 5.966978 2.318034 6.814428 2.293094 0.000000 1.871816 1.845372 1.861274 2.453420 4.255267 2.475809 4.817402 5.841182 5.576638 4.927109 6.925925 3.704508 7.183826 1.535745 3.715917 0.000000 6.327437 7.547170 7.005280 3.932329 2.820747 4.959466 4.729540 1.107573 2.187546 2.181275 2.826431 2.765220 4.260596 4.826073 4.033168 6.180847 0.000000 6.807474 8.404565 7.238246 4.424239 4.065894 6.100474 6.259244 1.108068 2.178936 2.171348 2.790286 3.474952 4.234041 5.621384 5.369298 6.797494 1.780493 0.000000 4.274646 6.230317 5.803523 3.090382 3.442425 4.380764 5.152076 2.188006 1.109184 2.854377 2.178352 2.822116 2.794494 3.855790 4.137037 4.769716 2.539198 3.099388 0.000000 4.917473 7.198506 6.026702 3.643804 4.485233 5.597596 6.553747 2.181714 1.109336 2.809663 2.182080 3.476717 2.805333 4.765492 5.411383 5.495672 3.100704 2.543273 1.771485 0.000000 5.147349 6.559457 4.866346 2.518971 3.352603 4.725802 5.662883 2.197429 2.820565 1.102999 4.254760 2.127725 5.280130 3.874213 4.441652 4.832817 3.098917 2.547933 3.164051 2.580866 0.000000 6.307157 7.122649 5.840080 3.232998 2.677992 4.734067 4.922785 2.181337 3.531026 1.106090 4.747539 2.130008 6.073059 4.345498 3.982150 5.641830 2.514984 2.443744 3.869644 3.791507 1.797318 0.000000 6.711675 8.569584 8.307644 5.428820 4.890999 6.403832 6.377227 2.794269 2.179036 4.263964 1.109337 4.710460 2.182686 6.187226 5.755309 7.242018 2.593555 3.102525 2.536313 3.095285 4.790717 4.916229 0.000000 7.134506 9.297490 8.465330 5.764657 5.681287 7.294371 7.562251 2.797747 2.179035 4.241611 1.109440 5.135450 2.182102 6.793859 6.736200 7.739391 3.155822 2.557477 3.092632 2.534507 4.432247 4.864869 1.775004 0.000000 5.987079 8.656414 7.941689 5.841918 6.553639 7.381930 8.247812 4.274899 2.836248 5.317974 2.197491 5.789384 1.106320 6.668875 7.275811 7.153098 4.822491 4.463117 3.148244 2.614387 5.195017 6.264693 3.108461 2.550182 0.000000 7.163363 9.591789 9.265844 6.857879 7.003967 8.027378 8.449920 4.770439 3.538279 6.107843 2.204466 6.548829 1.105557 7.578535 7.711363 8.245714 4.954069 4.916474 3.814152 3.820047 6.265828 6.938282 2.533637 2.527949 1.787578 0.000000 5.486423 7.876852 7.784957 5.520136 5.885792 6.508600 7.177887 4.277850 2.843214 5.343559 2.198073 5.423111 1.106310 6.057681 6.381877 6.621140 4.476570 4.801385 2.610492 3.171909 5.514163 6.311456 2.546647 3.108350 1.784694 1.787556 0.000000 6.018934 4.700525 6.235992 4.669432 3.272062 2.509842 1.017787 6.224821 6.632428 5.711591 7.574262 4.376895 8.319138 3.844078 2.061574 4.891208 5.684346 7.218508 5.856469 7.323058 6.497603 5.871509 7.162147 8.410361 8.906972 9.109420 7.739992 0.000000 6.738673 6.017826 6.911848 4.682359 2.532681 3.270163 1.017502 5.233924 5.939694 4.894294 6.769484 3.886024 7.765368 4.351072 2.062294 5.723565 4.506658 6.101487 5.394238 6.758183 5.859804 4.850238 6.243997 7.462889 8.435650 8.483595 7.378955 1.776254 0.000000 0.4730317 0.2210797 0.1877265 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43737 LenC2= 7758 LenP2D= 23932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.99D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.57408851168 -1948.05374295680 0.520345554881 -1948.79156917035 -0.737826213549 -1948.84066318096 -0.049094010616 -1948.90996164994 -0.069298468976 -1948.91726447915 -0.007302829214 -1948.91883304051 -0.001568561356 -1948.91905428288 -0.000221242372 -1948.91907779654 -0.000023513659 -1948.91907973624 -0.000001939701 -1948.91913728001 -0.000057543763 -1948.91913688459 0.000000395420 -1948.91913763705 -0.000000752467 -1948.91913782836 -0.000000191307 -1948.91913787896 -0.000000050602 -1948.91913788031 -0.000000001351 -1948.91913788028 0.000000000031 -1948.91913788037 -0.000000000085 -1948.91913788034 0.000000000023 -1948.91913788 19 1.943410985411e+03 -7.598696822127e+03 2.209112972734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87510911e-01 -1.56520129e+00 -4.12789632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023439459 0.013784454 -0.010152328 -0.019347866 -0.007906275 -0.014148467 -0.001222020 0.002293754 0.028320734 -0.008719981 0.022625851 0.002498117 0.003647075 -0.013297517 -0.002422100 -0.013389440 0.016231235 -0.002731710 0.014149512 0.027962886 0.017343940 -0.002579731 0.005170788 -0.003147575 0.006147071 -0.007008239 -0.002607831 -0.003890225 -0.007234776 0.009529462 -0.002254847 0.002824386 0.002484570 0.055757569 -0.016142612 0.031467949 0.004447911 0.002846365 -0.003631749 -0.014869878 0.003283550 -0.009193935 -0.031623129 -0.062282866 -0.039836485 -0.010048014 0.016122426 -0.000850266 0.000077421 -0.005214846 -0.005218866 0.005176839 -0.002181851 0.003893733 -0.006756454 0.003003441 -0.001952315 -0.001373859 0.005180752 0.005103327 -0.000457732 0.006421565 0.002102853 -0.001578144 -0.006199832 -0.000779240 0.000251858 -0.006178108 -0.005526209 0.006291404 -0.003983380 0.004075568 -0.000064858 0.005111456 0.005003157 0.005764927 0.003699341 -0.004403960 -0.005442130 0.003221141 -0.003736325 -0.005437024 0.002458972 -0.002565669 0.003904288 -0.004612063 0.001081619 0.062282866 0.014127949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1948.93710468156 -1948.93762916978 -0.000524488228 -1948.93762750600 0.000001663787 -1948.93763173714 -0.000004231142 -1948.93768148245 -0.000049745309 -1948.93768123924 0.000000243213 -1948.93768160452 -0.000000365288 -1948.93768194158 -0.000000337057 -1948.93768200250 -0.000000060921 -1948.93768200363 -0.000000001129 -1948.93768200384 -0.000000000214 -1948.93768200389 -0.000000000044 -1948.93768200382 0.000000000071 -1948.93768200 13 1.942380841118e+03 -7.527917175254e+03 2.174500840796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719247 -100.718246 -100.718183 -14.048438 -14.032955 -14.024318 -14.020806 -10.080702 -10.039236 -10.017375 -9.999976 -9.907308 -9.899240 -9.889190 -9.887576 -9.878614 -9.197993 -9.196818 -9.196803 -7.024906 -7.023668 -7.023582 -7.009682 -7.009133 -7.008591 -7.008583 -7.008222 -7.008054 -0.972657 -0.892839 -0.866779 -0.838995 -0.815789 -0.759107 -0.758225 -0.731835 -0.694922 -0.663649 -0.638662 -0.603662 -0.570644 -0.551240 -0.530115 -0.512666 -0.499227 -0.479318 -0.447022 -0.441138 -0.424357 -0.414921 -0.412631 -0.394228 -0.387158 -0.370621 -0.355762 -0.342849 -0.340003 -0.330075 -0.317062 -0.302812 -0.298786 -0.297599 -0.296892 -0.286933 -0.284861 -0.276316 -0.273923 -0.273439 -0.271356 -0.260348 -0.240639 -0.232332 -0.226606 -0.110733 -0.085746 -0.078414 -0.039881 -0.018385 0.047130 0.053640 0.086756 0.088541 0.094238 0.103843 0.119656 0.133290 0.138038 0.142322 0.147581 0.150491 0.157018 0.163636 0.178921 0.182044 0.188304 0.192545 0.199353 0.211535 0.212870 0.229312 0.234107 0.243493 0.250224 0.265922 0.278487 0.279543 0.282037 0.294334 0.297017 0.312842 0.315939 0.321064 0.331634 0.343411 0.348062 0.360549 0.362265 0.366757 0.372401 0.386836 0.398916 0.403643 0.423109 0.436747 0.439879 0.457769 0.471376 0.483287 0.491250 0.496339 0.512321 0.530041 0.535218 0.538091 0.558158 0.567341 0.591729 0.603154 0.619689 0.629478 0.651750 0.672184 0.678948 0.687024 0.700483 0.708755 0.741020 0.745713 0.751854 0.768959 0.773672 0.795921 0.820544 0.839416 0.864602 0.873625 0.903284 0.931667 0.940237 0.957422 0.971202 0.988151 1.002064 1.013412 1.030601 1.034368 1.055391 1.086632 1.097138 1.104416 1.142686 1.152201 1.183400 1.191018 1.207457 1.266538 1.283527 1.341001 1.391434 1.431400 1.447797 1.484953 5.855364 5.857649 5.880692 5.890319 5.892189 5.901713 5.903574 5.905519 5.914132 8.619081 8.692491 8.743996 22.390924 22.419520 22.439872 22.518359 22.532591 22.602328 22.641134 22.666610 22.673985 31.422474 31.474340 31.515105 31.546399 217.498571 217.570124 217.629511 137.016875 137.016940 137.016929 22.045488 22.044861 22.044932 22.044380 15.960967 15.957091 15.955293 15.955738 15.955723 15.958276 15.958959 15.958154 15.957726 21.398266 21.398417 21.398398 20.477921 20.478183 20.478396 20.497968 20.498728 20.498048 20.498018 20.498584 20.498722 1.801137 1.955322 2.060406 2.281837 2.172764 3.131120 3.152410 1.404848 1.468590 2.013717 1.636701 1.697487 1.896913 1.484178 1.697670 1.394045 1.699334 1.595598 1.472735 1.730644 1.240547 1.450880 2.071139 1.197000 1.109520 1.232175 1.105235 1.246362 1.482728 1.826752 1.352932 1.453847 1.997153 1.675072 2.074891 2.185266 1.409327 1.119357 2.290572 1.672618 2.275294 2.630152 1.830875 1.983085 2.062201 2.080190 3.026010 1.934209 2.692582 2.453613 1.413034 2.300688 1.102658 1.306495 1.061562 1.137702 1.041224 2.071920 1.533176 1.535456 1.129779 1.230493 1.231787 1.277205 1.087091 1.309182 1.287674 1.384606 1.637388 1.524978 1.396779 1.459064 1.488118 1.458802 1.394582 1.414887 1.717474 1.552963 1.590616 1.425875 2.129131 1.681508 1.630337 1.539345 2.326403 1.770287 1.476485 2.079596 1.840350 1.877049 1.723048 2.037899 2.376897 1.981527 2.343149 2.509210 1.809489 2.353519 2.479996 2.889253 2.593174 2.045530 2.327619 3.487688 2.773367 2.814810 2.029923 2.960453 2.309295 2.758010 2.603573 2.306166 2.369198 2.117660 2.813861 2.675230 2.523516 2.746518 2.889446 2.824984 2.749298 2.768725 2.976384 2.738276 2.781317 2.668617 2.995924 2.850461 3.211523 3.048719 2.949556 3.040948 3.606847 2.949191 2.914598 3.242359 3.121968 2.683681 3.111716 2.617496 2.943775 2.671742 2.594745 2.877674 2.789304 2.591373 2.762735 2.724618 3.398143 2.972332 3.842175 3.569851 3.234379 4.117203 16.521450 16.524504 16.536438 16.539788 16.512993 16.561267 16.536709 16.543813 16.549185 34.774812 34.776971 34.805425 57.404010 57.404025 57.410338 57.390632 57.402914 57.408645 57.395083 57.381432 57.371167 80.072758 80.075764 80.069778 80.069261 561.706396 561.783679 561.849823 1.942380841118D+03 PT8539.700S 2017-06-24T11:27:55.000+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 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.146025 0.161181 0.148248 0.055350 -0.002401 -0.002647 -0.592556 -0.391212 -0.341405 -0.510397 -0.360647 0.041138 -0.700470 0.324959 -0.032803 -0.947910 0.214576 0.217417 0.208110 0.197572 0.226501 0.228684 0.197704 0.195254 0.213921 0.215945 0.213430 0.339464 0.336968 0.00000 -14.02432 -14.02081 -10.08070 -10.03924 -10.01738 -9.99998 -9.90731 -9.89924 -9.88919 -9.88758 -9.87861 -9.19799 -9.19682 -9.19680 -7.02491 -7.02367 -7.02358 -7.00968 -7.00913 -7.00859 -7.00858 -7.00822 -7.00805 -0.97266 -0.89284 -0.86678 -0.83899 -0.81579 -0.75911 -0.75822 -0.73183 -0.69492 -0.66365 -0.63866 -0.60366 -0.57064 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0.13813 -0.04709 0.16717 -0.11326 0.16882 -0.50100 -0.13916 0.38798 1.34604 -1.18079 -0.24896 0.40722 0.03132 -0.89112 0.30706 0.48020 -0.58345 -0.84094 -1.62019 -0.40834 0.34186 -0.09055 -0.03905 -0.17865 0.43790 -0.22800 0.35926 0.01116 0.07874 0.03674 -0.25231 0.04794 -0.06914 0.25380 -0.09818 -0.09291 -0.56076 0.20644 -0.51731 -0.13832 -0.61871 -0.04557 -0.07575 0.48864 -0.00019 -0.01265 0.00890 0.00709 0.00007 -0.00806 -0.00266 -0.00877 -0.04462 0.01580 -0.00543 -0.05534 0.00506 0.03535 -0.04071 0.00040 -0.00216 0.00119 0.00205 -0.00172 -0.00618 -0.00901 -0.01217 0.01930 0.01705 0.00292 -0.00125 -0.01030 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74388 1.22396 0.97495 1.01107 1.09547 0.91291 1.79611 1.78982 1.80048 0.22796 0.22875 0.22742 0.83754 0.75407 0.89561 0.79990 0.70194 0.88223 0.74387 1.22396 0.97502 1.01056 1.09854 0.90233 1.78565 1.80361 1.79731 0.22896 0.22694 0.22773 0.70282 0.93783 0.85442 0.59837 0.93945 0.81676 0.74388 1.22396 0.97493 1.01104 1.09629 0.91064 1.80251 1.80264 1.78130 0.22719 0.22719 0.22952 0.92234 0.92348 0.64464 0.92131 0.93805 0.50889 1.15978 0.83020 0.89257 0.74315 0.91595 1.02417 0.98686 0.00859 0.17389 0.25623 1.15973 0.83032 0.88727 0.73371 0.96620 1.06903 0.90458 0.13496 0.26192 0.11289 1.15975 0.83029 0.89062 0.72963 1.06169 0.90539 0.96674 0.27711 -0.00894 0.22504 1.15907 0.83133 0.82571 0.72261 1.05492 1.01964 1.08015 0.27912 0.24672 0.35238 1.17432 0.81423 0.72572 0.63004 0.86243 0.89069 0.89509 0.12481 0.12919 0.13534 1.17430 0.81426 0.72507 0.61280 0.88430 0.87145 0.89921 0.11793 0.09991 0.14619 1.17424 0.81414 0.72446 0.67766 0.84749 0.94814 0.89188 0.07538 0.18716 0.15503 1.17431 0.81429 0.72443 0.60802 0.87893 0.87531 0.89527 0.13154 0.10072 0.14283 1.17454 0.81398 0.79039 0.34265 0.88386 0.81981 0.80142 -0.00118 0.17099 0.12223 1.17426 0.81437 0.72483 0.68560 0.91659 0.87420 0.90896 0.22745 0.15261 0.21527 1.17442 0.81415 0.77924 0.26738 0.85554 0.86169 0.82389 0.06190 -0.11757 0.19448 1.17443 0.81425 0.78620 0.22860 0.85581 0.85281 0.82261 0.21713 0.13242 0.11647 1.17483 0.81360 0.69808 1.16940 0.78548 0.84512 0.75603 0.17391 0.17956 0.17546 0.51208 0.26956 0.51398 0.27731 0.51409 0.28372 0.51260 0.29388 0.50970 0.25562 0.50856 0.26601 0.51399 0.29326 0.51388 0.29439 0.51069 0.27725 0.51140 0.27379 0.51065 0.27791 0.48494 0.16692 0.48571 0.17047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.095918 0.125862 0.110184 0.008595 -0.060615 -0.037319 -0.571658 -0.381864 -0.345408 -0.495577 -0.345641 0.081302 -0.694130 0.284887 -0.000736 -0.771456 0.218361 0.208709 0.202193 0.193518 0.234683 0.225435 0.192756 0.191734 0.212058 0.214809 0.211440 0.348138 0.343822 0.00000 5.70160089e-01 -1.65348676e+00 -7.29186814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4492 -4.2027 -1.8534 4.8165 -116.2806 -110.9429 -111.6849 8.5514 6.0046 5.0785 -3.3111 2.0266 1.2845 8.5514 6.0046 5.0785 162.6597 -176.2357 -50.1159 36.5620 -65.4612 -20.6934 41.3683 -66.8574 -43.5766 -15.2091 -5083.3435 -2035.4236 -948.2421 406.3126 244.1359 451.4935 -8.5396 212.6351 -67.6998 -1202.8768 -968.8090 -457.5213 -5.9400 123.3733 151.8223 0 -1948.937682 4.203E-9 2.071E-5 -2.4617301,1.5067207,0.9550094,6.3577397,4.464243,3.7757229 C01 [X(C9H13Cl3N4)] 0.5701601 -1.6534868 -0.7291868 @ -0.000009130 -0.000005127 0.000003292 -0.000005173 0.000016857 0.000009555 0.000011542 0.000013195 0.000005644 0.000018101 -0.000015806 -0.000044457 0.000026904 -0.000060252 -0.000015530 0.000009940 -0.000001273 0.000007714 0.000001743 -0.000003679 0.000008473 -0.000011912 0.000022455 0.000022238 -0.000018663 0.000001068 -0.000000570 0.000027021 -0.000005548 -0.000017001 0.000018275 -0.000003370 -0.000024584 -0.000077025 0.000094464 0.000064319 -0.000005985 -0.000011984 0.000004382 0.000025406 -0.000021147 0.000023975 -0.000005254 0.000032430 0.000008242 0.000007197 -0.000027654 -0.000037457 -0.000000586 -0.000005136 -0.000001840 0.000003654 -0.000001954 -0.000005269 0.000000410 0.000001252 0.000001789 0.000007529 -0.000005949 -0.000006279 -0.000007229 -0.000000458 0.000001196 -0.000005284 0.000007683 -0.000008556 -0.000001258 -0.000006737 0.000003848 -0.000002979 0.000006659 -0.000001650 0.000004768 -0.000002851 -0.000012001 -0.000002551 -0.000009029 -0.000009974 -0.000004338 -0.000009795 -0.000002968 -0.000003430 -0.000000447 0.000011561 -0.000001692 0.000002137 0.000011907 270.4820999999999 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000034908 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13Cl3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.4820999999999 0 1 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26616.inp" -scrdir="/scratch/" chk=000034908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000047 0.127227 0.030797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.0978220106 210 472 210 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019840 0.000000 3.035402 3.010705 0.000000 3.187435 4.079616 3.090034 0.000000 5.123676 5.285831 5.183391 2.421200 0.000000 3.720681 2.937767 3.858632 2.424690 2.445344 0.000000 5.897271 5.009405 6.079528 4.093980 2.349828 2.342102 0.000000 5.880442 7.388877 6.463707 3.511490 3.122641 5.055450 5.297187 0.000000 5.133705 7.149371 6.362454 3.616154 3.866596 5.210363 5.830601 1.544835 0.000000 5.361006 6.509777 5.273083 2.474649 2.460043 4.262682 4.809702 1.557202 2.596552 0.000000 6.266330 8.399767 7.828938 5.109372 5.052912 6.451615 6.787055 2.571834 1.545990 3.972463 0.000000 4.402096 5.128995 4.367253 1.375020 1.366971 2.756282 3.568446 2.545140 3.140697 1.506475 4.566488 0.000000 6.140135 8.586594 8.165616 5.787805 6.111318 7.059899 7.655002 3.952330 2.574153 5.170370 1.544000 5.556246 0.000000 2.764770 2.823277 2.783898 1.364675 2.720205 1.349985 3.536022 4.623236 4.623320 3.698937 6.003664 2.311720 6.533654 0.000000 4.785125 4.317136 4.915413 2.730001 1.373352 1.385057 1.364041 4.361484 4.820692 3.700147 5.966978 2.318033 6.814429 2.293093 0.000000 1.871816 1.845371 1.861274 2.453420 4.255267 2.475809 4.817402 5.841182 5.576637 4.927109 6.925925 3.704508 7.183826 1.535745 3.715916 0.000000 6.327437 7.547170 7.005280 3.932329 2.820747 4.959466 4.729540 1.107573 2.187545 2.181275 2.826431 2.765220 4.260596 4.826073 4.033168 6.180846 0.000000 6.807474 8.404565 7.238246 4.424239 4.065895 6.100474 6.259244 1.108068 2.178937 2.171348 2.790286 3.474952 4.234041 5.621384 5.369298 6.797493 1.780493 0.000000 4.274646 6.230317 5.803523 3.090381 3.442426 4.380764 5.152077 2.188007 1.109184 2.854377 2.178353 2.822117 2.794494 3.855790 4.137037 4.769716 2.539198 3.099388 0.000000 4.917474 7.198506 6.026703 3.643803 4.485234 5.597597 6.553747 2.181715 1.109335 2.809664 2.182080 3.476718 2.805333 4.765492 5.411384 5.495672 3.100704 2.543273 1.771485 0.000000 5.147349 6.559457 4.866346 2.518971 3.352604 4.725802 5.662883 2.197429 2.820564 1.102999 4.254759 2.127725 5.280130 3.874213 4.441652 4.832817 3.098917 2.547933 3.164051 2.580867 0.000000 6.307157 7.122649 5.840080 3.232998 2.677992 4.734067 4.922784 2.181337 3.531026 1.106090 4.747539 2.130008 6.073059 4.345498 3.982149 5.641830 2.514984 2.443744 3.869644 3.791507 1.797319 0.000000 6.711674 8.569583 8.307643 5.428819 4.890999 6.403832 6.377227 2.794269 2.179036 4.263964 1.109337 4.710460 2.182686 6.187226 5.755309 7.242017 2.593555 3.102526 2.536313 3.095284 4.790717 4.916229 0.000000 7.134506 9.297490 8.465330 5.764656 5.681287 7.294371 7.562251 2.797747 2.179035 4.241611 1.109440 5.135451 2.182102 6.793859 6.736200 7.739391 3.155822 2.557477 3.092632 2.534506 4.432247 4.864869 1.775004 0.000000 5.987079 8.656414 7.941689 5.841918 6.553640 7.381930 8.247812 4.274899 2.836248 5.317975 2.197491 5.789384 1.106320 6.668874 7.275812 7.153098 4.822491 4.463117 3.148244 2.614386 5.195017 6.264694 3.108461 2.550182 0.000000 7.163364 9.591790 9.265845 6.857879 7.003968 8.027379 8.449921 4.770439 3.538279 6.107844 2.204466 6.548830 1.105557 7.578535 7.711364 8.245715 4.954069 4.916474 3.814152 3.820047 6.265828 6.938282 2.533637 2.527949 1.787578 0.000000 5.486424 7.876853 7.784957 5.520135 5.885792 6.508600 7.177888 4.277851 2.843214 5.343560 2.198073 5.423111 1.106310 6.057680 6.381877 6.621140 4.476570 4.801385 2.610492 3.171909 5.514163 6.311456 2.546647 3.108349 1.784694 1.787556 0.000000 6.018933 4.700525 6.235992 4.669433 3.272062 2.509842 1.017788 6.224821 6.632428 5.711591 7.574262 4.376895 8.319138 3.844078 2.061575 4.891208 5.684346 7.218509 5.856470 7.323059 6.497603 5.871509 7.162148 8.410361 8.906972 9.109421 7.739993 0.000000 6.738673 6.017825 6.911848 4.682359 2.532680 3.270163 1.017502 5.233924 5.939694 4.894294 6.769484 3.886023 7.765368 4.351071 2.062294 5.723564 4.506658 6.101487 5.394238 6.758183 5.859804 4.850237 6.243997 7.462888 8.435650 8.483595 7.378954 1.776255 0.000000 C9H13Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:13,11,9,8,10,12,14,15,16,1,2,3,7,4,5,6/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClN2N2N2NCCCCC3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s5s10;s11;s4s6;s5s6s7;s1s2s3s14;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4730317 0.2210797 0.1877265 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= 9045 NPrTT= 43737 LenC2= 7758 LenP2D= 23932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.99D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.60751090686 -1947.80685565866 0.800655248194 -1948.77665933009 -0.969803671425 -1948.84040552380 -0.063746193709 -1948.92131945965 -0.080913935852 -1948.93483042477 -0.013510965116 -1948.93724755123 -0.002417126464 -1948.93755565977 -0.000308108535 -1948.93761705760 -0.000061397835 -1948.93762411390 -0.000007056298 -1948.93765948338 -0.000035369479 -1948.93765939531 0.000000088070 -1948.93765972748 -0.000000332177 -1948.93766001641 -0.000000288928 -1948.93766005611 -0.000000039702 -1948.93766006030 -0.000000004188 -1948.93766006038 -0.000000000076 -1948.93766006035 0.000000000032 -1948.93766006034 0.000000000009 -1948.93766006 19 1.942380636991e+03 -7.527917010324e+03 2.174500891262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.11D-14 1.11D-09 XBig12= 2.68D+02 9.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 1.05D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 4.25D-01 8.62D-02. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 7.22D-04 4.13D-03. 57 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 2.46D-07 5.61D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 3.85D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 1.22D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.932 1.344 160.119 -12.148 -14.584 136.442 271.601 4.450 297.091 -36.472 -54.617 264.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1664.700S 2017-06-25T12:40:55.000+02:00 -100.71924 -100.71824 -100.71819 -14.04843 -14.03296 -14.02432 -14.02081 -10.08070 -10.03924 -10.01738 -9.99999 -9.90732 -9.89925 -9.88919 -9.88758 -9.87861 -9.19799 -9.19681 -9.19680 -7.02490 -7.02367 -7.02357 -7.00967 -7.00913 -7.00859 -7.00858 -7.00821 -7.00806 -0.97267 -0.89284 -0.86678 -0.83899 -0.81579 -0.75910 -0.75822 -0.73184 -0.69493 -0.66365 -0.63866 -0.60366 -0.57064 -0.55124 -0.53012 -0.51267 -0.49923 -0.47932 -0.44702 -0.44114 -0.42436 -0.41492 -0.41263 -0.39423 -0.38716 -0.37062 -0.35576 -0.34285 -0.34000 -0.33008 -0.31706 -0.30281 -0.29878 -0.29759 -0.29689 -0.28693 -0.28486 -0.27632 -0.27392 -0.27344 -0.27135 -0.26034 -0.24064 -0.23233 -0.22661 -0.11073 -0.08574 -0.07842 -0.03988 -0.01838 0.04713 0.05363 0.08675 0.08854 0.09423 0.10383 0.11962 0.13329 0.13802 0.14232 0.14757 0.15049 0.15702 0.16363 0.17891 0.18204 0.18830 0.19253 0.19937 0.21153 0.21288 0.22929 0.23407 0.24351 0.25016 0.26592 0.27849 0.27956 0.28203 0.29433 0.29701 0.31282 0.31594 0.32106 0.33162 0.34340 0.34806 0.36053 0.36225 0.36676 0.37235 0.38684 0.39894 0.40365 0.42309 0.43675 0.43987 0.45776 0.47137 0.48327 0.49124 0.49629 0.51231 0.53004 0.53520 0.53808 0.55810 0.56734 0.59172 0.60315 0.61965 0.62950 0.65177 0.67220 0.67902 0.68705 0.70044 0.70877 0.74103 0.74572 0.75183 0.76894 0.77370 0.79590 0.82055 0.83942 0.86459 0.87361 0.90329 0.93166 0.94022 0.95741 0.97119 0.98813 1.00207 1.01341 1.03058 1.03436 1.05535 1.08663 1.09712 1.10441 1.14268 1.15220 1.18339 1.19101 1.20745 1.26652 1.28352 1.34099 1.39140 1.43137 1.44780 1.48495 5.85536 5.85766 5.88068 5.89033 5.89220 5.90171 5.90357 5.90553 5.91411 8.61908 8.69250 8.74397 22.39092 22.41952 22.43986 22.51836 22.53259 22.60233 22.64113 22.66660 22.67398 31.42248 31.47434 31.51510 31.54639 217.49858 217.57013 217.62952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.095957 0.125866 0.110234 0.008633 -0.060492 -0.037286 -0.571690 -0.381909 -0.345472 -0.495596 -0.345672 0.081053 -0.694091 0.284997 -0.000754 -0.771615 0.218390 0.208738 0.202236 0.193534 0.234717 0.225459 0.192768 0.191749 0.212049 0.214807 0.211435 0.348137 0.343818 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 Cl Cl Cl N N N N C C C C C C C C C 0.095957 0.125866 0.110234 0.008633 -0.060492 -0.037286 0.120265 0.045219 0.050298 -0.035419 0.038845 0.081053 -0.055800 0.284997 -0.000754 -0.771615 0.00000 -9.72272428e-01 1.56514794e+00 -4.42373092e-01 1.69932291e+02 1.34417188e+00 1.60119249e+02 -1.21479617e+01 -1.45840028e+01 1.36442050e+02 -8.9186 -2.7071 0.0020 0.0021 0.0024 6.8555 8.3637 10.0771 35.1473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1404 8.7951 35.0159 68.5365 83.1733 106.0981 119.4416 144.3532 165.5101 176.9202 205.8087 212.9975 217.1136 229.1983 237.4188 292.2480 302.2343 326.1032 378.9318 384.7901 421.1628 487.1068 544.7629 551.4431 567.9776 578.9791 625.6849 693.0725 715.9344 733.8072 749.9886 760.1338 795.5886 832.2635 852.8045 899.2251 911.4605 914.7897 940.4890 989.8021 1005.7069 1046.6219 1070.4893 1085.8659 1106.6984 1116.0759 1178.8877 1211.7991 1230.1933 1268.4630 1280.8659 1290.1240 1291.8415 1330.0750 1333.1242 1354.5545 1374.4722 1392.0636 1445.6323 1455.8354 1460.9406 1467.3960 1473.3939 1477.8881 1478.9725 1488.0332 1524.5917 1619.5589 2961.0658 2968.0509 2973.5657 2981.3840 2999.2056 3008.1513 3022.6550 3048.0145 3070.6154 3072.2535 3086.8192 3545.1462 3702.9604 5.8457 10.6400 4.2254 1.5775 9.3870 3.4605 4.6910 3.9668 3.0071 7.1382 9.5892 6.2582 5.6375 3.2907 1.3889 15.3006 7.8245 2.9818 12.0029 2.7813 3.4296 3.5910 3.1035 1.5075 1.0637 5.9406 8.9582 3.1233 3.4002 1.3633 8.7821 7.0146 1.6668 3.5672 2.3158 4.5928 3.3828 1.8626 1.8565 3.5826 2.0735 3.0275 2.6584 2.5297 2.0357 1.8698 1.9937 1.4591 2.4799 1.4220 1.2626 1.5436 1.2001 1.7886 1.8262 1.8090 2.9814 1.2232 1.6483 2.1662 1.3590 1.1205 1.9074 1.0797 1.1983 1.0898 2.9563 1.7776 1.0589 1.0599 1.0362 1.0593 1.0982 1.0627 1.1014 1.1040 1.1006 1.0994 1.1009 1.0446 1.1059 0.0002 0.0005 0.0031 0.0044 0.0383 0.0230 0.0394 0.0487 0.0485 0.1316 0.2393 0.1673 0.1566 0.1018 0.0461 0.7699 0.4211 0.1868 1.0155 0.2426 0.3584 0.5020 0.5427 0.2701 0.2022 1.1733 2.0662 0.8839 1.0268 0.4325 2.9104 2.3880 0.6216 1.4558 0.9923 2.1881 1.6558 0.9184 0.9675 2.0680 1.2357 1.9539 1.7949 1.7574 1.4690 1.3722 1.6325 1.2624 2.2112 1.3481 1.2204 1.5137 1.1801 1.8643 1.9122 1.9556 3.3186 1.3966 2.0296 2.7051 1.7090 1.4215 2.4397 1.3894 1.5443 1.4218 4.0486 2.7471 5.4702 5.5012 5.3980 5.5478 5.8201 5.6659 5.9288 6.0430 6.1143 6.1140 6.1805 7.7353 8.9342 0.3353 0.0283 0.2794 0.0321 0.1967 0.1781 0.1760 0.6125 0.3517 5.8088 2.8321 0.1501 1.5799 0.9182 0.2403 0.0680 0.4733 5.0244 0.1755 0.0585 1.7789 8.1816 51.2024 250.3676 3.4528 14.7918 60.8609 5.1649 48.9314 26.7465 133.7422 104.2201 5.0854 1.7290 3.8178 3.6868 9.3798 9.0745 14.5131 1.3572 1.5445 2.7100 3.9393 2.1535 2.3671 9.2625 38.6410 14.6391 5.6480 3.0720 4.1591 10.6875 4.2425 12.0401 17.2372 26.2965 23.3091 12.0849 125.6956 60.5609 65.9624 2.7209 110.4366 5.6697 49.9084 28.8508 284.5944 488.3401 5.2394 29.9014 33.4634 75.1995 0.3703 18.6267 7.4998 52.2555 83.1826 56.3323 19.4315 132.6664 55.9393 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.15 0.00 -0.05 0.09 0.09 0.09 0.02 -0.01 0.03 0.04 -0.04 0.02 -0.05 -0.11 -0.05 -0.04 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