Gaussian 09 GINC-KIMIK2070 CBGUSER 000116685 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 161.54469999999998 1 1 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16939.inp" -scrdir="/scratch/" chk=000116685.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 000116685 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 9 6 26 4 5 7 8 6 12 13 10 14 15 9 16 17 18 19 20 21 22 23 24 11 25 27 28 1.7737 1.4191 0.991 1.5274 1.5355 1.5139 1.5161 1.5518 1.1162 1.1191 1.5008 1.1207 1.1182 1.5272 1.1222 1.1173 1.1055 1.1038 1.1077 1.1065 1.1058 1.1156 1.1089 1.3315 1.092 1.0888 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 10 10 14 2 2 2 4 4 9 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 6 6 23 5 5 11 10 10 27 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 26 5 7 8 7 8 8 6 12 13 12 13 13 10 14 15 14 15 15 4 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 23 24 23 24 24 11 25 25 27 28 28 112.8802 111.9298 109.8871 108.3326 108.6834 109.3155 108.6364 114.153 109.4618 108.5613 109.5542 109.2363 105.5119 112.5827 109.0351 108.577 109.8286 111.2159 105.3238 109.3715 111.7881 102.5322 110.981 111.5363 110.3588 111.3292 111.8753 112.1213 105.9542 107.8061 107.4412 111.643 111.4963 111.8973 106.8281 107.5825 107.1146 109.6645 108.1679 108.8669 110.5471 112.9743 106.4646 122.7959 115.6091 121.507 122.7693 124.8739 112.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 26 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 4 4 4 16 16 16 5 5 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 4 9 16 6 12 13 6 12 13 6 12 13 10 14 15 10 14 15 10 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 9 16 2 9 16 2 9 16 11 25 11 25 11 25 1 23 24 1 23 24 1 23 24 27 28 27 28 -85.7353 37.5829 155.79 -53.935 69.2607 -176.0394 66.9196 -169.8846 -55.1848 -174.5347 -51.3389 63.3609 -59.1679 62.9808 177.2411 179.2821 -58.5692 55.6911 60.8587 -176.9926 -62.7323 -55.6904 62.6524 -176.5604 67.1003 -174.5568 -53.7696 -174.0487 -55.7058 65.0814 63.6211 -176.9715 -57.026 -58.5902 60.8172 -179.2373 -177.0428 -57.6354 62.31 -67.8319 168.3734 44.8756 169.0224 45.2278 -78.2701 53.9016 -69.8931 166.6091 -116.1387 67.2294 122.1619 -54.47 5.9731 -170.6588 -66.5586 52.6213 171.8081 55.8439 175.0238 -65.7894 -179.9857 -60.8059 58.3809 -176.9604 2.0469 -0.5231 178.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 5460 NPrTT= 26387 LenC2= 5193 LenP2D= 17518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00247 0.00318 0.00380 0.00425 0.00614 0.00960 0.01051 0.01686 0.02993 0.03015 0.03581 0.04203 0.04444 0.04497 0.04717 0.04888 0.05005 0.05552 0.05745 0.05797 0.05824 0.05860 0.05913 0.06129 0.06401 0.07555 0.08825 0.09568 0.12329 0.12806 0.13903 0.14751 0.15266 0.15647 0.15930 0.15978 0.15990 0.16000 0.16002 0.16081 0.16202 0.16263 0.16373 0.16724 0.18604 0.20997 0.22017 0.22272 0.22702 0.25049 0.26834 0.28532 0.29674 0.30110 0.30944 0.31418 0.31574 0.31579 0.31695 0.31783 0.31944 0.32001 0.32653 0.32802 0.32864 0.33019 0.33050 0.33108 0.33302 0.34264 0.34901 0.35058 0.35420 0.40490 0.42690 0.49133 0.59147 RFO step: Lambda=-2.61154747D-08. 1 2 0.00037667 0.00000008 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.57647 2.76114 1.88204 2.92324 2.96138 2.89834 2.88736 2.92862 2.08614 2.08669 2.85024 2.08630 2.08488 2.90298 2.09013 2.07498 2.08100 2.08084 2.07772 2.08034 2.08052 2.07689 2.07887 2.56367 2.07564 2.06897 2.07371 1.90647 1.95776 1.93380 1.88031 1.88299 1.91554 1.89261 2.02006 1.85998 1.85682 1.90183 1.92509 1.89578 1.99101 1.83603 1.83847 1.96405 1.93430 1.89202 1.96314 1.95485 1.83337 1.93330 1.91453 1.85875 1.89031 1.89930 1.89198 1.92617 1.93969 1.91546 1.90885 1.90081 1.89999 1.91289 1.92652 1.91452 1.90981 1.83843 1.85654 1.93500 1.98169 1.93497 2.14691 2.05680 2.07597 2.11716 2.13283 2.03290 -1.64209 0.54885 2.55950 -0.75422 1.36332 -2.89933 1.35127 -2.81438 -0.79384 -2.86424 -0.74670 1.27384 -1.03518 1.12553 3.12289 3.11336 -1.00911 0.98825 1.05438 -3.06810 -1.07073 -1.07155 1.02281 3.10525 1.07776 -3.11106 -1.02863 -3.13175 -1.03739 1.04504 1.14953 -3.04354 -0.95669 -0.98672 1.10339 -3.09294 -3.03972 -0.94961 1.13724 -0.85981 -3.06243 1.17381 -2.95475 1.12582 -0.92112 1.24887 -0.95375 -3.00069 -2.03081 1.20176 2.16234 -0.88827 0.04055 -3.01006 -0.99948 1.02082 -3.07054 1.20774 -3.05514 -0.86332 -2.99458 -0.97428 1.21755 -3.06389 0.05054 -0.01423 3.10020 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00017 0.00016 0.00018 0.00005 0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00022 0.00020 0.00017 0.00024 0.00022 0.00019 0.00025 0.00023 0.00020 -0.00014 -0.00012 -0.00011 -0.00015 -0.00013 -0.00012 -0.00014 -0.00012 -0.00011 0.00007 0.00009 0.00008 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00031 0.00034 0.00030 0.00029 0.00031 0.00028 0.00032 0.00035 0.00031 0.00011 0.00008 0.00013 0.00010 0.00014 0.00012 -0.00010 -0.00009 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00003 -0.00004 0.00000 -0.00001 -0.00011 0.00004 -0.00001 0.00005 -0.00013 0.00007 0.00005 -0.00011 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00012 -0.00002 0.00007 -0.00010 0.00002 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00004 0.00006 0.00000 0.00001 -0.00008 -0.00014 -0.00006 0.00004 0.00013 0.00009 -0.00005 0.00002 -0.00005 0.00000 0.00004 0.00002 -0.00005 -0.00006 -0.00001 -0.00002 0.00010 0.00000 -0.00001 0.00003 0.00008 0.00004 -0.00012 -0.00001 -0.00001 -0.00007 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00009 0.00011 0.00004 0.00000 0.00004 -0.00006 0.00007 0.00011 0.00000 0.00008 0.00012 0.00001 0.00032 0.00034 0.00029 0.00023 0.00024 0.00019 0.00018 0.00020 0.00015 0.00062 0.00066 0.00058 0.00066 0.00070 0.00062 0.00069 0.00073 0.00065 -0.00037 -0.00029 -0.00032 -0.00028 -0.00020 -0.00023 -0.00033 -0.00024 -0.00027 -0.00023 -0.00014 -0.00020 -0.00022 -0.00013 -0.00019 -0.00017 -0.00008 -0.00015 -0.00052 -0.00068 -0.00056 -0.00071 -0.00046 -0.00061 0.00012 0.00017 0.00006 -0.00001 0.00004 -0.00007 0.00013 0.00018 0.00007 -0.00003 0.00007 0.00013 0.00022 -0.00007 0.00004 0.00000 0.00004 -0.00013 0.00004 0.00003 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00014 -0.00001 0.00006 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00003 0.00003 -0.00010 -0.00001 0.00002 0.00006 -0.00001 0.00004 -0.00010 -0.00011 -0.00010 0.00003 0.00012 0.00007 -0.00001 0.00001 -0.00003 0.00002 0.00006 0.00000 -0.00005 -0.00004 -0.00001 -0.00003 0.00010 -0.00001 -0.00002 0.00000 0.00010 0.00002 -0.00012 0.00001 0.00000 -0.00006 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00027 0.00027 0.00022 0.00005 0.00009 -0.00003 0.00009 0.00013 0.00001 0.00008 0.00012 0.00000 0.00054 0.00054 0.00046 0.00047 0.00046 0.00038 0.00043 0.00043 0.00035 0.00048 0.00054 0.00047 0.00051 0.00057 0.00050 0.00055 0.00061 0.00054 -0.00029 -0.00020 -0.00024 -0.00024 -0.00014 -0.00018 -0.00027 -0.00017 -0.00021 0.00008 0.00020 0.00010 0.00007 0.00019 0.00008 0.00016 0.00027 0.00017 -0.00042 -0.00059 -0.00043 -0.00060 -0.00032 -0.00049 0.00002 0.00008 -0.00001 -0.00011 -0.00005 -0.00014 0.00004 0.00010 0.00001 -0.00006 0.00003 0.00012 0.00021 3.57640 2.76117 1.88204 2.92328 2.96125 2.89839 2.88739 2.92850 2.08614 2.08668 2.85024 2.08631 2.08487 2.90297 2.09011 2.07498 2.08099 2.08084 2.07772 2.08033 2.08054 2.07688 2.07887 2.56369 2.07564 2.06898 2.07370 1.90633 1.95775 1.93387 1.88021 1.88299 1.91557 1.89263 2.02011 1.85995 1.85683 1.90185 1.92513 1.89568 1.99099 1.83605 1.83854 1.96404 1.93434 1.89192 1.96302 1.95476 1.83340 1.93342 1.91460 1.85874 1.89032 1.89926 1.89200 1.92624 1.93969 1.91540 1.90881 1.90080 1.89997 1.91299 1.92651 1.91450 1.90981 1.83853 1.85656 1.93488 1.98170 1.93497 2.14684 2.05685 2.07600 2.11715 2.13286 2.03289 -1.64182 0.54912 2.55972 -0.75418 1.36341 -2.89936 1.35136 -2.81425 -0.79383 -2.86416 -0.74657 1.27384 -1.03464 1.12607 3.12335 3.11383 -1.00865 0.98864 1.05481 -3.06767 -1.07039 -1.07107 1.02335 3.10571 1.07827 -3.11049 -1.02814 -3.13120 -1.03678 1.04558 1.14924 -3.04374 -0.95693 -0.98696 1.10325 -3.09313 -3.03999 -0.94978 1.13703 -0.85973 -3.06223 1.17391 -2.95468 1.12601 -0.92104 1.24902 -0.95348 -3.00053 -2.03123 1.20116 2.16192 -0.88888 0.04024 -3.01056 -0.99946 1.02090 -3.07055 1.20764 -3.05519 -0.86345 -2.99454 -0.97418 1.21756 -3.06395 0.05057 -0.01410 3.10041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001262 0.000377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.719581e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 9 6 26 4 5 7 8 6 12 13 10 14 15 9 16 17 18 19 20 21 22 23 24 11 25 27 28 1.8926 1.4611 0.9959 1.5469 1.5671 1.5337 1.5279 1.5498 1.1039 1.1042 1.5083 1.104 1.1033 1.5362 1.106 1.098 1.1012 1.1011 1.0995 1.1009 1.101 1.099 1.1001 1.3566 1.0984 1.0948 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 10 10 14 2 2 2 4 4 9 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 6 6 23 5 5 11 10 10 27 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 26 5 7 8 7 8 8 6 12 13 12 13 13 10 14 15 14 15 15 4 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 23 24 23 24 24 11 25 25 27 28 28 109.2327 112.1712 110.7988 107.7338 107.8875 109.7525 108.4388 115.7411 106.5691 106.3881 108.9666 110.2997 108.6202 114.0762 105.1969 105.3366 112.5318 110.8275 108.4047 112.4794 112.0048 105.0446 110.7699 109.6943 106.4988 108.307 108.8216 108.4026 110.3617 111.1361 109.7476 109.3691 108.9082 108.8616 109.6005 110.3814 109.6939 109.4239 105.3342 106.3721 110.8673 113.5424 110.8654 123.0086 117.846 118.9444 121.3043 122.202 116.4765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 26 26 26 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 4 4 4 16 16 16 5 5 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 4 9 16 6 12 13 6 12 13 6 12 13 10 14 15 10 14 15 10 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 9 16 2 9 16 2 9 16 11 25 11 25 11 25 1 23 24 1 23 24 1 23 24 27 28 27 -94.0848 31.4469 146.6483 -43.2139 78.1122 -166.1195 77.4219 -161.252 -45.4837 -164.1087 -42.7826 72.9857 -59.3117 64.488 178.9285 178.3826 -57.8177 56.6228 60.4113 -175.789 -61.3486 -61.3952 58.6028 177.9175 61.7512 -178.2509 -58.9362 -179.4361 -59.4381 59.8765 65.8635 -174.3819 -54.8143 -56.5349 63.2197 -177.2126 -174.1632 -54.4085 65.1591 -49.2635 -175.4642 67.2546 -169.2945 64.5049 -52.7764 71.5547 -54.6459 -171.9271 -116.357 68.8557 123.8932 -50.8942 2.3234 -172.4639 -57.2659 58.4886 -175.929 69.1987 -175.0469 -49.4644 -171.5766 -55.8221 69.7603 -175.5481 2.8955 -0.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.54469999999998 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130773 0.000000 4.537469 3.055372 0.000000 3.058174 2.425392 1.527360 0.000000 5.443645 3.643972 1.535451 2.538139 0.000000 2.702128 1.419060 2.584647 1.551771 3.023803 0.000000 4.983458 2.835494 1.513856 2.489510 2.477617 3.101420 0.000000 5.304091 4.433957 1.516123 2.467420 2.489228 3.885654 2.461158 0.000000 1.773711 2.440265 3.909774 2.537212 4.350568 1.527203 4.538877 4.984625 0.000000 5.689074 4.579891 2.525818 3.018161 1.500773 3.554928 3.833251 2.977497 4.499670 0.000000 6.924142 5.882265 3.544816 4.228865 2.487918 4.884226 4.787536 3.551131 5.780375 1.331452 0.000000 3.209378 3.377004 2.171339 1.116185 2.861627 2.193923 3.451429 2.632936 2.671835 2.754594 3.852107 0.000000 2.690110 2.638104 2.161839 1.119146 3.493781 2.191989 2.679685 2.720193 2.863838 4.052793 5.185270 1.779469 0.000000 5.333379 3.124157 2.176272 2.806040 1.120739 2.675072 2.699459 3.459616 4.030461 2.156258 3.223577 3.295636 3.791741 0.000000 6.460426 4.430609 2.168427 3.491876 1.118240 4.037582 2.667389 2.740142 5.429132 2.171964 2.630156 3.862414 4.313603 1.780146 0.000000 3.705958 1.991040 2.769726 2.223944 2.592204 1.122229 3.355590 4.165175 2.187293 3.056948 4.361831 2.685629 3.129317 1.948545 3.586949 0.000000 4.769106 2.068765 2.184129 2.722771 2.799808 2.724765 1.117260 3.450205 4.174917 4.190657 5.275654 3.787324 2.982424 2.549524 3.114243 2.897123 0.000000 4.839300 3.128193 2.181939 2.782266 3.461751 3.541640 1.105461 2.695315 4.798142 4.688008 5.628128 3.745423 2.501469 3.747292 3.673917 4.075042 1.774623 0.000000 6.084988 3.787675 2.183717 3.469649 2.695591 4.080411 1.103799 2.774715 5.563446 4.112667 4.834772 4.322658 3.722918 2.989284 2.404856 4.135154 1.794681 1.780975 0.000000 5.462321 5.018152 2.182787 2.760454 2.742641 4.182352 3.445082 1.107738 5.069834 2.622283 2.992754 2.453907 3.155502 3.783182 3.111065 4.384519 4.329651 3.742802 3.778876 0.000000 6.351418 5.142637 2.180034 3.451507 2.758113 4.744727 2.705988 1.106531 5.965327 3.364558 3.635773 3.685966 3.721386 3.767322 2.539797 4.879186 3.767966 3.005435 2.557727 1.777977 0.000000 5.096317 4.612982 2.184505 2.708976 3.473026 4.203707 2.749883 1.105841 5.156289 3.987989 4.599796 2.924716 2.488460 4.330026 3.760106 4.731505 3.751904 2.517486 3.186637 1.786070 1.779745 0.000000 2.371638 2.671451 4.753873 3.511258 5.028725 2.184709 5.199061 5.960008 1.115627 5.237310 6.520967 3.742557 3.839051 4.487121 6.070669 2.541333 4.623883 5.502110 6.184996 6.095921 6.885694 6.168551 0.000000 2.376485 3.409616 4.219039 2.873463 4.466495 2.209964 5.141326 5.124805 1.108875 4.237399 5.413177 2.563282 3.360395 4.263226 5.583539 2.558814 4.920782 5.479898 6.113150 4.967831 6.128219 5.385152 1.781984 0.000000 5.032329 4.369822 2.909449 2.818673 2.204886 3.129539 4.279683 3.498228 3.756029 1.092009 2.117766 2.319944 3.876214 2.531970 3.120014 2.664710 4.489326 5.047195 4.782131 3.046022 4.132371 4.350170 4.483888 3.312121 0.000000 2.663030 0.990989 3.692244 2.855867 4.509009 2.022208 3.381900 4.912261 2.532825 5.394973 6.701138 3.762668 2.691596 4.086173 5.295879 2.837596 2.704530 3.360154 4.383354 5.514057 5.681672 4.878515 2.704238 3.613288 5.116067 0.000000 7.382265 6.676513 4.471201 4.934158 3.494161 5.549706 5.798581 4.378669 6.228535 2.127780 1.088769 4.353895 5.878904 4.141428 3.715714 5.024534 6.269226 6.596374 5.903427 3.622705 4.531195 5.353715 6.958410 5.681583 2.491507 7.464254 0.000000 7.714225 6.405670 3.852898 4.839950 2.789669 5.575184 4.882448 3.684988 6.626388 2.144961 1.084694 4.615623 5.726313 3.585187 2.470643 5.054525 5.459939 5.730550 4.685369 3.281001 3.435170 4.753129 7.363490 6.364456 3.110843 7.245008 1.805592 0.000000 1.4261028 0.5033363 0.4594127 -10.11210 -10.09828 -10.09122 -10.08596 -10.06064 -10.04484 -9.31214 -7.13760 -7.12414 -7.12348 -1.10653 -1.08814 -0.94085 -0.88636 -0.86218 -0.83178 -0.80486 -0.79195 -0.73090 -0.70437 -0.67035 -0.64097 -0.63673 -0.62020 -0.59334 -0.57842 -0.57178 -0.55481 -0.54023 -0.52901 -0.52830 -0.51579 -0.51072 -0.50505 -0.50184 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-0.05435 0.01854 -0.02819 0.12006 0.08855 0.09209 -0.03504 -0.02861 0.02761 0.00135 0.03537 0.01000 -0.00198 -0.01854 -0.13211 -0.00029 -0.06874 0.12543 0.27688 0.05283 -0.04311 -0.07306 0.13060 -0.15070 -0.17869 0.08562 -0.25846 -0.05470 -0.02178 0.16372 0.02845 0.36351 -1.05514 0.42666 0.27729 -0.47034 0.32978 -0.13135 0.08930 0.45824 -0.18692 0.07176 0.00226 0.00119 -0.00090 0.00117 0.02312 -0.00963 -0.00286 -0.00264 -0.00063 -0.00292 -0.00017 -0.00432 -0.00127 0.00293 0.00024 0.00000 0.00009 0.00001 0.00007 0.00184 0.00044 0.00043 -0.00004 -0.00039 -0.00051 0.00159 -0.00013 0.00000 0.00004 0.00000 -0.00266 -0.00286 -0.00021 -0.00081 -0.00179 -0.00092 0.02082 0.00427 0.01895 -0.01898 -0.04379 0.01910 0.01428 0.02190 0.01478 -0.01433 0.00225 0.03561 -0.04723 0.03070 0.04075 0.02444 -0.02364 0.00929 0.00593 -0.01888 -0.00438 -0.14664 -0.00943 0.00679 -0.00208 -0.00238 0.00437 -0.01099 0.02550 0.02738 -0.02706 -0.05568 -0.00673 0.00047 0.07531 0.14509 0.19175 -0.19781 -0.29271 -0.40880 0.04206 -0.34859 0.30550 -0.38173 -0.14825 0.02094 0.27955 0.38551 -0.28405 0.67669 -0.00622 -0.10511 -0.08904 1.53798 -0.01313 0.32763 1.02556 0.33046 -0.45528 0.25579 0.03894 0.33767 -0.25578 0.53312 0.43269 -0.32817 0.49792 0.33028 -0.09700 0.23684 0.34273 -1.14294 0.54689 0.53925 0.11104 -1.79156 0.88037 2.22287 0.64654 -0.12776 -0.15515 0.06801 -0.31512 0.24179 -0.08091 -0.17235 -0.00323 -0.21688 0.45754 0.10548 0.08683 -0.59298 -0.89960 -0.15799 -0.24576 0.37977 -0.24605 0.16366 0.13098 -0.26002 0.39944 0.07731 -0.19386 -0.17441 -0.11855 -0.61287 2.55646 -0.97224 -0.63069 1.01285 -0.47722 -0.14443 -0.89225 -2.39078 0.65135 -0.26466 -0.00235 -0.00377 -0.00733 0.00932 -0.07023 0.00541 -0.01133 0.00807 -0.03386 0.04449 0.01060 0.07680 0.00010 -0.00618 0.00185 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74383 1.22404 0.97402 1.01160 1.08731 0.92249 1.79666 1.79872 1.79301 0.22751 0.22728 0.22786 0.84900 0.87593 0.80247 0.81712 0.84883 0.72893 1.13224 0.85958 0.93828 0.89601 1.10467 1.14940 1.22314 0.30913 0.36879 0.44218 1.15945 0.83083 0.83216 0.76901 0.99709 1.00237 0.99869 0.15949 0.16797 0.15007 1.17436 0.81409 0.73213 0.64633 0.79515 0.90741 0.91295 0.05181 0.21506 0.10674 1.17436 0.81409 0.73447 0.68831 0.88717 0.88129 0.85604 0.20364 0.10320 0.11375 1.17441 0.81411 0.74205 0.51769 0.87502 0.80846 0.87595 0.08209 0.03325 0.15554 1.17425 0.81422 0.73167 0.72077 0.96926 0.77497 0.93788 0.19832 0.08246 0.19822 1.17427 0.81422 0.73376 0.70983 0.90693 0.97149 0.79901 0.16830 0.20826 0.09417 1.17429 0.81413 0.72244 0.81733 0.87377 0.91026 0.87214 0.17481 0.13448 0.19343 1.17437 0.81416 0.75492 0.42543 0.95169 0.87054 0.79940 0.00798 0.03294 0.20967 1.17447 0.81416 0.76349 0.61060 0.94486 0.93652 0.73087 0.09513 0.25087 0.22115 0.50481 0.21682 0.49911 0.21325 0.50294 0.21545 0.50338 0.22019 0.50944 0.23556 0.48950 0.17482 0.50520 0.23240 0.50635 0.23445 0.50202 0.21124 0.50410 0.22668 0.50413 0.22459 0.49892 0.18085 0.50380 0.21321 0.51672 0.23442 0.47267 0.15600 0.51165 0.23038 0.51496 0.23941 -3.3287 -1.4731 0.9673 3.7664 -53.9162 -58.0343 -71.8580 2.2554 -3.0457 -2.3078 7.3533 3.2352 -10.5885 2.2554 -3.0457 -2.3078 -97.7220 -18.3988 -17.8867 -22.8950 -0.9236 -15.1277 -28.2439 -10.1100 -6.1703 -8.0307 -1993.6919 -616.2699 -422.1050 -127.4847 -122.3012 -68.5369 -9.5278 -65.1615 -35.8270 -416.0608 -447.6924 -177.1637 -10.7918 -42.7821 -12.7304 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 0 161.54469999999998 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125153 0.000000 4.627447 3.006472 0.000000 3.289460 2.503648 1.546912 0.000000 5.580746 3.267256 1.567094 2.584250 0.000000 2.806331 1.461131 2.622413 1.549760 3.000939 0.000000 4.773509 2.986810 1.533737 2.535786 2.506911 3.282637 0.000000 5.559302 4.486653 1.527928 2.483417 2.531553 3.896904 2.483814 0.000000 1.892585 2.485319 3.955720 2.539711 4.481611 1.536193 4.579620 5.010050 0.000000 6.113526 4.164106 2.580539 3.096213 1.508282 3.451817 3.884076 3.048282 4.689258 0.000000 7.431816 5.486029 3.622053 4.331660 2.518881 4.805348 4.852667 3.650288 5.999545 1.356636 0.000000 3.794720 3.430730 2.141399 1.103939 2.934403 2.175441 3.440779 2.528379 2.807295 2.904998 4.006690 0.000000 2.801194 2.866741 2.139189 1.104227 3.494996 2.192822 2.612069 2.781779 2.748225 4.145091 5.322861 1.793442 0.000000 5.282357 2.541504 2.140491 2.797759 1.104023 2.644590 2.650787 3.448113 4.156407 2.184024 3.280093 3.370441 3.685930 0.000000 6.495459 4.077187 2.141859 3.492659 1.103272 4.028559 2.642453 2.715631 5.532341 2.162277 2.642116 3.862518 4.258843 1.790310 0.000000 3.768845 2.048711 2.938453 2.186414 2.745341 1.106047 3.831895 4.173781 2.132676 2.839909 4.157265 2.462388 3.099720 2.327437 3.821637 0.000000 4.452260 2.207494 2.148488 2.762115 2.721879 2.951926 1.098033 3.433403 4.249472 4.141839 5.232617 3.800673 2.906550 2.395751 2.994081 3.505749 0.000000 4.499702 3.456396 2.157507 2.748175 3.469381 3.672829 1.101218 2.697920 4.707877 4.715914 5.686047 3.628749 2.362949 3.667772 3.646801 4.435859 1.805494 0.000000 5.872761 3.893481 2.152013 3.480053 2.700004 4.250609 1.101135 2.695186 5.622933 4.109567 4.829089 4.253729 3.633075 2.974494 2.362062 4.638094 1.813870 1.801275 0.000000 5.903957 4.951140 2.158177 2.753956 2.725982 4.094433 3.442243 1.099482 5.095994 2.646032 3.060589 2.350431 3.254999 3.734558 3.036955 4.161817 4.273838 3.728890 3.673326 0.000000 6.491189 5.112347 2.153280 3.443812 2.775696 4.743011 2.655871 1.100866 5.976798 3.427407 3.742548 3.589471 3.727212 3.728860 2.498477 4.951618 3.671020 2.965298 2.395898 1.798010 0.000000 5.269044 4.780632 2.152750 2.652064 3.486417 4.180960 2.746048 1.100964 5.063014 4.036460 4.695736 2.716683 2.503394 4.271389 3.724840 4.685114 3.731501 2.496676 3.103970 1.806691 1.800255 0.000000 2.426912 2.749884 4.791058 3.500887 5.070693 2.184166 5.333004 5.961390 1.099044 5.230168 6.527805 3.781940 3.787354 4.554304 6.121745 2.445671 4.824357 5.555894 6.343332 6.027463 6.880342 6.097992 0.000000 2.442502 3.455973 4.258315 2.755675 4.814731 2.218135 5.135604 5.041389 1.100093 4.731407 5.942977 2.583373 2.978259 4.698039 5.889400 2.577705 5.000833 5.211651 6.152508 4.925442 6.086462 5.045597 1.810902 0.000000 5.627593 3.991625 3.011109 2.956245 2.242543 3.023836 4.387256 3.603153 4.014042 1.098379 2.118773 2.581339 4.043217 2.590131 3.133319 2.243796 4.514071 5.122307 4.833452 3.100193 4.220111 4.430027 4.478235 3.935706 0.000000 2.527363 0.995932 3.646600 2.966389 4.166319 2.021256 3.394804 5.039100 2.493957 5.088286 6.420549 3.920299 2.977933 3.500603 4.934392 2.830931 2.596328 3.587551 4.364053 5.580028 5.697872 5.137837 2.707135 3.547903 4.873986 0.000000 8.001843 6.249202 4.549564 5.034099 3.518669 5.425054 5.868956 4.491806 6.447166 2.140712 1.094850 4.523817 6.040348 4.190587 3.732510 4.671163 6.228705 6.659470 5.902948 3.718722 4.663776 5.468981 6.915499 6.246638 2.457246 7.178181 0.000000 8.103107 5.994815 3.883651 4.902577 2.784010 5.498374 4.889269 3.743738 6.805573 2.152057 1.097358 4.709276 5.809665 3.603918 2.445173 4.951813 5.354441 5.744584 4.617854 3.320195 3.507553 4.821414 7.369308 6.828022 3.112120 6.922714 1.863913 0.000000 1.5391650 0.4733459 0.4356270 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= 150 150 150 150 150 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 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= 5460 NPrTT= 26387 LenC2= 5175 LenP2D= 17440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -903.912703126124 -903.949157266139 -0.036454140014 -904.101969988081 -0.152812721942 -904.107891464129 -0.005921476048 -904.114786241047 -0.006894776918 -904.115705056287 -0.000918815241 -904.115731326807 -0.000026270520 -904.115735163013 -0.000003836205 -904.115756515545 -0.000021352532 -904.115756844327 -0.000000328782 -904.115756815477 0.000000028850 -904.115756915271 -0.000000099794 -904.115756917567 -0.000000002296 -904.115756917863 -0.000000000296 -904.115756917922 -0.000000000059 -904.115756917927 -0.000000000004 -904.115756918 16 9.008522336798e+02 -3.661786503336e+03 1.081446511660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30959618e+00 -5.79554456e-01 3.80573743e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028331403 -0.016006844 0.030276388 0.016304968 -0.020955051 -0.020202023 0.000875727 -0.009767549 0.003225094 0.009139926 0.012878337 0.014034234 -0.010056732 0.003143147 -0.020757654 -0.014647275 0.008444358 -0.000217367 0.011116303 -0.020471880 -0.020027722 -0.012734135 -0.002636149 0.018309074 -0.017127346 0.033262335 -0.030916298 0.019243139 -0.006837182 -0.004581620 -0.023879300 0.013113904 0.007251110 -0.003779047 -0.006823889 -0.005454517 -0.007485250 0.002306244 -0.007451196 -0.001646965 -0.006124816 0.009922252 0.007569193 0.002399883 0.007173647 0.007040184 0.003547067 0.012321482 -0.007765931 0.003588002 0.010008318 -0.002224950 0.005578549 0.003797688 -0.004617368 0.005435322 0.004729695 0.004185501 -0.000565192 -0.006061878 0.003923402 0.001490627 -0.005404030 0.004202000 0.001695893 -0.006235969 -0.005843195 -0.005345559 0.004979133 -0.000378422 -0.005225712 -0.000024232 -0.000201658 0.005777527 0.001200517 0.000753223 0.001700888 0.002052342 0.002526338 0.006146356 0.001677984 -0.002823733 -0.009748618 -0.003624450 0.033262335 0.011422074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.132479883429 -904.132512240474 -0.000032357045 -904.132511282458 0.000000958016 -904.132512724820 -0.000001442362 -904.132512729465 -0.000000004645 -904.132512743024 -0.000000013559 -904.132512743699 -0.000000000675 -904.132512743691 0.000000000009 -904.132512743686 0.000000000005 -904.132512744 9 9.005281887954e+02 -3.641884994928e+03 1.071762952536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.828852 -18.914603 -14.284214 -10.128742 -10.113456 -10.108271 -10.100100 -10.098486 -10.090446 -10.062785 -10.049315 -9.307276 -7.133030 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74385 1.22400 0.97444 1.01169 1.08868 0.92949 1.79319 1.79241 1.80125 0.22831 0.22825 0.22762 0.79849 0.79015 0.90189 0.79497 0.75146 0.93423 1.13232 0.85950 0.94211 0.91727 1.11380 1.19238 1.14009 0.32998 0.41069 0.40590 1.15952 0.83078 0.83262 0.78302 0.98679 0.99078 0.99088 0.18354 0.18282 0.16291 1.17437 0.81408 0.73601 0.63689 0.80450 0.90180 0.91107 0.05032 0.17735 0.11572 1.17438 0.81405 0.73815 0.69326 0.89658 0.89055 0.83203 0.17837 0.08748 0.12197 1.17443 0.81409 0.74152 0.53151 0.89973 0.85374 0.79813 0.07864 0.13265 0.04874 1.17430 0.81416 0.73862 0.71797 0.96413 0.75133 0.95412 0.19262 0.06976 0.18627 1.17430 0.81419 0.73822 0.71088 0.89984 0.97835 0.79332 0.15155 0.20689 0.08893 1.17442 0.81407 0.72661 0.83344 0.80256 0.82980 0.96540 0.10544 0.11560 0.28158 1.17440 0.81419 0.75528 0.43893 0.94069 0.87288 0.78829 -0.00295 0.01821 0.23873 1.17451 0.81417 0.76392 0.62666 0.93472 0.94800 0.70306 0.09346 0.25071 0.22388 0.51044 0.22084 0.50687 0.21275 0.50646 0.18126 0.51049 0.23089 0.51456 0.22310 0.50019 0.18623 0.50781 0.23536 0.50832 0.23960 0.50587 0.21137 0.50735 0.23174 0.50735 0.22547 0.50422 0.17205 0.50567 0.21333 0.51414 0.25188 0.47049 0.15581 0.50840 0.23407 0.50990 0.25108 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 C C C C C C C C H H H H H H H H H H H H H H H H H -0.014380 -0.444053 -0.103669 -0.322123 -0.426825 -0.073159 -0.563296 -0.556468 -0.648922 -0.038668 -0.533086 0.268715 0.280377 0.312278 0.258615 0.262340 0.313587 0.256831 0.252074 0.282766 0.260910 0.267176 0.323734 0.281001 0.233979 0.373708 0.257539 0.239019 1.00000 -1.31195610e+00 -4.76460533e-01 6.60778701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3347 -1.2110 1.6795 3.9252 -55.6087 -56.4716 -72.0152 3.7503 -2.6530 -0.3438 5.7565 4.8935 -10.6500 3.7503 -2.6530 -0.3438 -120.3099 0.8145 8.4101 -25.2896 11.4537 -12.6513 -24.6739 -5.8144 0.9242 -0.2346 -2271.0863 -566.7257 -395.3017 -50.2900 -80.8944 -7.7823 31.4537 -44.4515 25.4155 -427.0028 -469.0688 -160.7419 13.0184 -22.4984 5.7687 0 -904.1325127 4.207E-9 1.488E-5 4.2797964,3.6382296,-7.918026,2.7882233,-1.9724259,-0.2556116 C01 [X(C8H17Cl1N1O1)] -1.9962389 -0.3907503 0.6377661 @ -0.000012537 0.000007422 -0.000012087 -0.000004231 -0.000010410 -0.000030012 -0.000027763 0.000018716 -0.000027111 0.000021017 0.000011476 -0.000049189 0.000003616 -0.000024671 0.000040386 -0.000023981 0.000023788 0.000054940 0.000014044 -0.000012543 -0.000013004 -0.000011465 0.000006164 0.000013001 0.000018718 -0.000004490 -0.000017946 0.000031568 0.000009116 -0.000004172 -0.000012497 -0.000018605 -0.000000227 0.000007036 -0.000004939 0.000003051 0.000001098 0.000005786 0.000006215 -0.000012732 -0.000007215 -0.000007370 0.000005081 0.000001268 0.000000410 -0.000000704 0.000003356 0.000000887 -0.000007831 0.000000299 -0.000004569 -0.000009209 0.000001566 0.000000440 0.000004268 -0.000003433 0.000002317 0.000015688 0.000001208 0.000005629 0.000011362 -0.000006465 0.000003093 0.000013056 -0.000005321 0.000003479 -0.000019086 0.000002229 -0.000013125 0.000003005 -0.000000677 -0.000007878 0.000001480 -0.000001700 0.000016712 -0.000001332 0.000005805 0.000007488 -0.000004542 0.000002396 0.000011575 -0.000003128 -0.000000126 0.000017067 161.54469999999998 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000116685 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 1 1 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17612.inp" -scrdir="/scratch/" chk=000116685-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 000116685 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000286 0.000102 0.037586 0.012944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.587971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.4613613454 152 344 152 48 48 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 0 161.54469999999998 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125153 0.000000 4.627448 3.006472 0.000000 3.289460 2.503647 1.546912 0.000000 5.580747 3.267256 1.567093 2.584250 0.000000 2.806331 1.461130 2.622413 1.549760 3.000939 0.000000 4.773510 2.986810 1.533738 2.535786 2.506911 3.282637 0.000000 5.559302 4.486653 1.527928 2.483417 2.531552 3.896904 2.483814 0.000000 1.892585 2.485318 3.955720 2.539711 4.481612 1.536194 4.579620 5.010051 0.000000 6.113527 4.164106 2.580538 3.096213 1.508282 3.451817 3.884077 3.048282 4.689258 0.000000 7.431816 5.486029 3.622052 4.331660 2.518881 4.805348 4.852667 3.650288 5.999545 1.356636 0.000000 3.794720 3.430730 2.141399 1.103939 2.934403 2.175441 3.440778 2.528379 2.807295 2.904998 4.006690 0.000000 2.801195 2.866741 2.139189 1.104227 3.494995 2.192822 2.612068 2.781779 2.748225 4.145091 5.322861 1.793442 0.000000 5.282357 2.541504 2.140491 2.797759 1.104024 2.644590 2.650787 3.448113 4.156407 2.184024 3.280093 3.370441 3.685930 0.000000 6.495459 4.077187 2.141859 3.492659 1.103271 4.028559 2.642454 2.715632 5.532341 2.162277 2.642116 3.862518 4.258843 1.790310 0.000000 3.768845 2.048711 2.938452 2.186414 2.745341 1.106047 3.831895 4.173781 2.132676 2.839909 4.157265 2.462387 3.099720 2.327437 3.821636 0.000000 4.452261 2.207494 2.148488 2.762115 2.721879 2.951926 1.098033 3.433403 4.249472 4.141839 5.232617 3.800673 2.906550 2.395750 2.994081 3.505749 0.000000 4.499703 3.456396 2.157507 2.748175 3.469381 3.672828 1.101217 2.697920 4.707877 4.715913 5.686046 3.628749 2.362948 3.667772 3.646801 4.435859 1.805494 0.000000 5.872762 3.893481 2.152014 3.480053 2.700004 4.250609 1.101135 2.695186 5.622934 4.109567 4.829089 4.253729 3.633075 2.974494 2.362062 4.638094 1.813870 1.801275 0.000000 5.903957 4.951140 2.158177 2.753957 2.725982 4.094433 3.442243 1.099482 5.095994 2.646032 3.060589 2.350431 3.254999 3.734559 3.036955 4.161816 4.273839 3.728889 3.673327 0.000000 6.491190 5.112347 2.153280 3.443812 2.775696 4.743011 2.655872 1.100867 5.976798 3.427406 3.742547 3.589471 3.727212 3.728860 2.498478 4.951618 3.671020 2.965298 2.395898 1.798010 0.000000 5.269045 4.780632 2.152750 2.652065 3.486417 4.180960 2.746047 1.100964 5.063014 4.036460 4.695735 2.716683 2.503394 4.271389 3.724839 4.685114 3.731500 2.496675 3.103970 1.806691 1.800254 0.000000 2.426911 2.749884 4.791057 3.500886 5.070693 2.184165 5.333003 5.961390 1.099043 5.230168 6.527804 3.781939 3.787354 4.554303 6.121744 2.445671 4.824357 5.555893 6.343331 6.027462 6.880342 6.097991 0.000000 2.442502 3.455972 4.258315 2.755675 4.814731 2.218135 5.135604 5.041389 1.100093 4.731407 5.942977 2.583373 2.978259 4.698040 5.889400 2.577706 5.000833 5.211651 6.152508 4.925442 6.086462 5.045597 1.810902 0.000000 5.627593 3.991625 3.011109 2.956246 2.242543 3.023836 4.387256 3.603152 4.014043 1.098379 2.118773 2.581339 4.043217 2.590131 3.133318 2.243796 4.514071 5.122306 4.833452 3.100193 4.220111 4.430027 4.478235 3.935707 0.000000 2.527363 0.995932 3.646600 2.966389 4.166320 2.021256 3.394804 5.039101 2.493957 5.088286 6.420549 3.920299 2.977934 3.500603 4.934393 2.830931 2.596328 3.587552 4.364054 5.580028 5.697873 5.137837 2.707134 3.547903 4.873986 0.000000 8.001842 6.249202 4.549563 5.034099 3.518669 5.425054 5.868956 4.491805 6.447166 2.140712 1.094850 4.523816 6.040347 4.190587 3.732510 4.671162 6.228704 6.659469 5.902948 3.718721 4.663775 5.468980 6.915498 6.246638 2.457246 7.178181 0.000000 8.103108 5.994815 3.883652 4.902578 2.784011 5.498374 4.889269 3.743737 6.805574 2.152057 1.097358 4.709277 5.809665 3.603919 2.445173 4.951813 5.354441 5.744583 4.617854 3.320195 3.507553 4.821414 7.369308 6.828023 3.112120 6.922715 1.863913 0.000000 C8H17ClNO(1+) 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 0 161.54469999999998 AuxInfo=1/0/N:11,7,8,10,5,9,4,6,1,3,2/E:(2,3)/CRV:1.3,4.3,10.4/rA:28ClON4CCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s6;s5;s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5391653 0.4733459 0.4356269 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= 5460 NPrTT= 26387 LenC2= 5175 LenP2D= 17440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -903.932515912202 -903.958731607959 -0.026215695756 -904.116678019776 -0.157946411817 -904.124276680093 -0.007598660317 -904.131159197260 -0.006882517168 -904.132575984029 -0.001416786768 -904.132606319064 -0.000030335035 -904.132613093851 -0.000006774787 -904.132497924371 0.000115169481 -904.132498175936 -0.000000251566 -904.132498178063 -0.000000002127 -904.132498263483 -0.000000085420 -904.132498266564 -0.000000003081 -904.132498266608 -0.000000000044 -904.132498266603 0.000000000006 -904.132498266622 -0.000000000019 -904.132498267 16 9.005283425122e+02 -3.641885336994e+03 1.071763134870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 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= 5.74D-15 1.15D-09 XBig12= 1.45D+02 6.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 2.71D+01 1.50D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 7.36D-02 4.33D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 9.65D-06 3.94D-04. 34 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 6.76D-10 3.40D-06. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 3.88D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.629 11.212 97.938 1.236 3.933 80.764 201.759 27.752 157.438 2.407 7.438 133.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.500S Tue Oct 3 19:45:08 2017 -100.82883 -18.91458 -14.28422 -10.12875 -10.11348 -10.10827 -10.10010 -10.09849 -10.09044 -10.06278 -10.04931 -9.30726 -7.13302 -7.11969 -7.11889 -1.09411 -1.07583 -0.91567 -0.87993 -0.86398 -0.83106 -0.80125 -0.79490 -0.72963 -0.70099 -0.66688 -0.63406 -0.63013 -0.61394 -0.59023 -0.57888 -0.56692 -0.55559 -0.54380 -0.53227 -0.52476 -0.51398 -0.50995 -0.50885 -0.50441 -0.49314 -0.47995 -0.46197 -0.43689 -0.39995 -0.39073 -0.38978 -0.37747 -0.19450 -0.17108 -0.12402 -0.09322 -0.09153 -0.08384 -0.07576 -0.07034 -0.06073 -0.03940 -0.03776 -0.03314 -0.01869 -0.01590 -0.00353 0.00087 0.01158 0.01366 0.02135 0.03078 0.03828 0.04249 0.05052 0.06174 0.06853 0.07934 0.09899 0.11160 0.12164 0.12949 0.13877 0.14935 0.15233 0.15751 0.16947 0.17920 0.18492 0.20133 0.21370 0.21850 0.23098 0.24066 0.24262 0.26613 0.28003 0.30404 0.32232 0.32886 0.37835 0.38824 0.42286 0.44902 0.47865 0.49341 0.52835 0.55411 0.57287 0.57713 0.60914 0.63010 0.67325 0.68943 0.71749 0.75190 0.76869 0.77542 0.80277 0.81902 0.84622 0.85367 0.86356 0.89056 0.93218 0.94037 0.96783 1.00007 1.00105 1.01265 1.02432 1.04645 1.05699 1.08081 1.10506 1.13197 1.13462 1.19615 1.24876 1.41854 1.55936 5.77524 5.77785 5.79753 8.54741 22.25315 22.30303 22.37751 22.42687 22.43665 22.44167 22.47160 22.54344 31.29404 41.35781 217.42226 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 C C C C C C C C H H H H H H H H H H H H H H H H H -0.014421 -0.443998 -0.103622 -0.322067 -0.427027 -0.073434 -0.563134 -0.556492 -0.648774 -0.038554 -0.533100 0.268717 0.280363 0.312326 0.258667 0.262461 0.313540 0.256779 0.252058 0.282774 0.260914 0.267158 0.323730 0.280955 0.233927 0.373683 0.257538 0.239033 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.014421 -0.070316 -0.103622 0.227013 0.143967 0.189027 0.259243 0.254354 -0.044089 0.195374 -0.036530 1.00000 -1.98159204e+00 4.85703024e-01 -6.17996462e-01 1.28629095e+02 1.12115749e+01 9.79381265e+01 1.23597344e+00 3.93312577e+00 8.07643537e+01 -14.4369 -0.0027 -0.0025 -0.0021 4.1116 7.3448 27.3436 69.5300 87.8362 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 26.5293 69.5143 87.8204 100.0860 146.1196 180.4509 198.8652 208.5470 234.3019 259.9926 306.1342 307.0570 330.1879 369.6162 418.6039 436.0250 453.0454 468.2461 519.9714 551.5722 612.2785 668.4849 767.9576 828.9480 851.3934 866.8841 901.2802 937.4211 951.5848 980.7546 983.7576 989.8512 1008.9118 1041.2142 1061.7233 1099.4669 1123.4729 1144.4724 1167.7729 1194.7083 1207.3090 1229.8240 1276.4871 1294.3084 1296.3603 1308.7160 1336.3936 1350.4337 1366.9450 1386.7066 1415.9120 1434.3148 1440.0865 1443.1569 1447.1430 1467.9619 1469.2229 1482.9704 1486.2976 1503.2508 1654.4528 3021.5411 3022.6277 3024.9416 3027.7251 3029.0007 3069.4337 3095.0782 3096.5134 3100.1644 3117.3668 3136.0353 3141.1415 3149.7605 3154.6953 3157.9301 3213.2008 3484.7690 5.3016 3.5399 2.7370 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