Gaussian 09 GINC-KIMIK2020 CBGUSER 000170553 EM64L-G09RevD.01 6-Sep-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 207.5947999999999 0 1 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8625.inp" -scrdir="/scratch/" chk=000170553.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 000170553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 7 12 25 6 12 5 6 16 17 8 18 19 20 21 9 10 22 23 24 11 13 14 26 15 27 28 29 30 31 15 32 1.7209 1.4111 1.3732 1.0157 1.4638 1.2877 1.5304 1.5246 1.0966 1.0973 1.5208 1.0959 1.0962 1.0967 1.0967 1.3954 1.3953 1.0947 1.0947 1.0945 1.3949 1.494 1.3949 1.0854 1.3948 1.0877 1.1053 1.0952 1.095 1.0957 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 12 6 5 5 5 6 6 16 4 4 4 8 8 18 3 3 3 4 4 20 2 2 9 5 5 5 22 22 23 7 7 11 7 7 14 9 9 15 2 2 3 9 9 9 29 29 30 10 10 15 1 1 11 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 25 25 12 6 16 17 16 17 17 8 18 19 18 19 19 4 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 13 13 14 26 26 15 27 27 3 28 28 29 30 31 30 31 31 15 32 32 11 14 14 128.2939 114.5124 116.8512 115.8853 112.4769 109.5428 109.295 108.9692 109.3049 107.1057 111.4227 110.4901 109.7736 108.5841 109.2434 107.221 109.8544 110.2194 110.0858 109.658 108.8603 108.1289 120.8141 119.2457 119.9402 110.9996 110.9936 110.2643 108.322 108.0773 108.0781 120.0285 121.088 118.8835 120.0284 122.1902 117.7526 120.0012 120.1672 119.8316 131.6423 109.3095 119.0462 110.7409 110.4489 111.7702 109.4808 106.8948 107.3758 120.0023 119.2203 120.7761 120.0032 119.9975 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 25 25 7 7 25 25 12 12 12 6 6 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 7 7 13 13 7 7 7 11 11 11 7 7 26 26 9 9 27 27 10 10 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 6 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 10 9 10 3 28 3 28 4 20 21 2 28 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 11 13 11 13 14 26 14 26 15 27 15 27 29 30 31 29 30 31 15 32 15 32 1 14 1 14 1 11 1 11 150.0036 -29.927 -22.9947 157.0747 -0.0179 -179.491 172.8408 -6.6323 -177.7914 61.268 -57.9243 -179.9916 -0.5605 179.4174 58.6144 -59.4328 -59.2403 179.9566 61.9095 57.8222 -62.9809 178.9719 -61.4126 59.8654 177.9769 176.9182 -61.8038 56.3078 60.177 -178.545 -60.4334 -60.4756 60.0525 179.787 61.4374 -178.0345 -58.3 178.0657 -61.4062 58.3283 -179.934 0.0822 -0.0039 -179.9877 179.9425 -2.052 0.0114 178.0168 -0.0004 -179.9375 179.9837 0.0466 -55.062 66.39 -174.1305 124.954 -113.594 5.8855 -0.0145 179.5714 -178.1072 1.4787 -179.983 -0.0027 -0.0457 179.9346 179.9904 0.0101 0.4111 -179.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7279 LenP2D= 23461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00313 0.00370 0.00460 0.00487 0.00722 0.01184 0.01578 0.01595 0.01970 0.02058 0.02156 0.02159 0.02161 0.02170 0.02190 0.02441 0.03530 0.03585 0.03749 0.04274 0.04879 0.04884 0.04991 0.05537 0.05608 0.06051 0.07064 0.07220 0.08351 0.08620 0.11609 0.12258 0.12315 0.13153 0.13634 0.15140 0.15872 0.15959 0.15979 0.16002 0.16011 0.16026 0.16034 0.16108 0.16172 0.17517 0.21132 0.21577 0.21826 0.22410 0.22689 0.23887 0.24333 0.24919 0.25032 0.26164 0.27298 0.29937 0.30490 0.31900 0.32923 0.33516 0.33842 0.34012 0.34083 0.34103 0.34157 0.34173 0.34185 0.34213 0.34277 0.34293 0.34328 0.34911 0.35127 0.35222 0.35622 0.36870 0.41249 0.41930 0.42765 0.45048 0.45543 0.46409 0.46794 0.47483 0.50501 0.69862 0.74668 RFO step: Lambda=-8.43799433D-08. 1 2 0.00070714 0.00000029 0.00000037 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.45808 2.68007 2.63944 1.92731 2.78998 2.46376 2.91777 2.92416 2.09662 2.09338 2.91756 2.09252 2.09831 2.11453 2.09386 2.70975 2.68520 2.09077 2.09143 2.08930 2.67003 2.87207 2.66593 2.06402 2.66059 2.06828 2.10124 2.09624 2.09590 2.08249 2.65494 2.06696 2.26381 2.01814 2.00123 2.05936 1.97892 1.91343 1.91187 1.89267 1.89506 1.86857 1.96522 1.90309 1.90579 1.91354 1.91216 1.86110 1.93826 1.96475 1.88079 1.90243 1.89945 1.87606 2.05476 2.12978 2.09865 1.93478 1.93952 1.94618 1.87788 1.88081 1.88190 2.07188 2.11561 2.09569 2.09834 2.06504 2.11980 2.09696 2.09022 2.09600 2.18807 1.94849 2.14662 1.95700 1.95514 1.93371 1.88080 1.86585 1.86658 2.07851 2.09865 2.10603 2.07553 2.08562 2.12204 -3.13128 0.00982 0.01009 -3.13199 0.00059 -3.14105 -3.14078 0.00076 2.10618 -0.03249 -2.09816 -3.14092 0.00072 -3.12196 1.03333 -0.99391 -1.00413 -3.13203 1.12392 1.04145 -1.08645 -3.11368 -1.16871 1.00562 3.04685 2.98504 -1.12381 0.91742 0.96045 3.13479 -1.10716 -1.04110 1.04636 -3.13666 1.08088 -3.11485 -1.01468 3.11765 -1.07807 1.02209 -3.14073 0.00297 0.00134 -3.13814 3.14114 -0.00180 -0.00096 3.13929 -0.00038 -3.14108 3.13913 -0.00157 -1.06301 1.05428 3.13707 2.08072 -2.08517 -0.00238 -0.00041 3.14149 -3.14061 0.00128 3.14049 -0.00101 -0.00200 3.13969 -3.14009 0.00140 0.00120 -3.14049 -0.00002 -0.00003 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0.00004 -0.00007 -0.00003 0.00010 -0.00041 -0.00044 -0.00105 -0.00108 -0.00038 -0.00027 0.00026 0.00036 -0.00002 -0.00007 0.00003 -0.00016 -0.00027 0.00006 0.00008 0.00004 0.00006 0.00007 0.00004 0.00006 0.00007 0.00004 -0.00035 -0.00031 -0.00028 -0.00031 -0.00026 -0.00024 -0.00036 -0.00031 -0.00029 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00016 -0.00012 -0.00013 -0.00009 0.00014 0.00008 0.00011 0.00005 0.00005 -0.00002 0.00001 -0.00005 0.00113 0.00111 0.00115 0.00117 0.00115 0.00118 -0.00001 0.00010 0.00005 0.00016 -0.00002 0.00005 0.00004 0.00011 0.00001 -0.00007 -0.00010 -0.00018 -0.00017 -0.00001 -0.00006 0.00002 -0.00005 0.00002 -0.00001 -0.00005 -0.00008 0.00000 0.00004 -0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00009 -0.00001 0.00002 -0.00002 0.00000 -0.00010 0.00008 -0.00009 -0.00006 0.00001 0.00013 -0.00007 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0.00001 -0.00014 -0.00003 -0.00001 0.00004 -0.00010 -0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00005 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00006 -0.00006 0.00000 -0.00014 -0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00011 -0.00005 0.00006 0.00016 -0.00007 0.00011 -0.00009 0.00001 0.00000 -0.00005 0.00003 0.00023 -0.00011 -0.00045 0.00013 0.00028 -0.00007 0.00007 -0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00002 0.00005 -0.00007 -0.00003 0.00004 -0.00001 0.00017 0.00010 -0.00027 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00014 -0.00018 -0.00098 -0.00102 0.00030 0.00030 0.00113 0.00113 -0.00057 -0.00083 -0.00038 0.00011 0.00011 0.00060 0.00059 0.00061 0.00060 0.00059 0.00061 0.00042 0.00041 0.00043 -0.00028 -0.00018 -0.00004 -0.00019 -0.00008 0.00006 -0.00022 -0.00012 0.00002 -0.00012 -0.00007 -0.00009 -0.00016 -0.00011 -0.00013 -0.00016 -0.00012 -0.00013 -0.00010 0.00000 -0.00007 0.00004 0.00006 -0.00023 0.00003 -0.00027 0.00005 0.00010 -0.00006 0.00000 0.00077 0.00076 0.00076 0.00087 0.00087 0.00087 0.00003 -0.00003 0.00034 0.00028 0.00009 0.00001 0.00003 -0.00004 -0.00013 -0.00005 -0.00007 0.00001 3.45805 2.68003 2.63936 1.92732 2.78984 2.46373 2.91776 2.92420 2.09652 2.09336 2.91758 2.09249 2.09828 2.11459 2.09382 2.70970 2.68516 2.09073 2.09139 2.08927 2.67002 2.87202 2.66594 2.06402 2.66057 2.06823 2.10121 2.09618 2.09584 2.08249 2.65480 2.06693 2.26380 2.01815 2.00123 2.05930 1.97892 1.91331 1.91182 1.89273 1.89523 1.86850 1.96533 1.90301 1.90579 1.91353 1.91211 1.86112 1.93849 1.96464 1.88034 1.90256 1.89972 1.87599 2.05483 2.12972 2.09863 1.93475 1.93953 1.94618 1.87793 1.88080 1.88188 2.07188 2.11557 2.09573 2.09836 2.06509 2.11973 2.09693 2.09027 2.09599 2.18824 1.94859 2.14635 1.95695 1.95514 1.93371 1.88082 1.86588 1.86658 2.07847 2.09869 2.10602 2.07548 2.08561 2.12209 -3.13142 0.00964 0.00911 -3.13301 0.00089 -3.14075 -3.13966 0.00189 2.10561 -0.03331 -2.09854 -3.14081 0.00083 -3.12136 1.03392 -0.99330 -1.00353 -3.13144 1.12452 1.04187 -1.08603 -3.11326 -1.16900 1.00544 3.04682 2.98485 -1.12389 0.91748 0.96023 3.13467 -1.10714 -1.04121 1.04629 -3.13675 1.08072 -3.11496 -1.01481 3.11749 -1.07819 1.02196 -3.14083 0.00297 0.00128 -3.13810 3.14120 -0.00203 -0.00093 3.13902 -0.00033 -3.14097 3.13907 -0.00157 -1.06224 1.05504 3.13784 2.08159 -2.08431 -0.00151 -0.00038 3.14146 -3.14027 0.00156 3.14057 -0.00100 -0.00198 3.13964 -3.14022 0.00135 0.00113 -3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.002742 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 7 12 25 6 12 5 6 16 17 8 18 19 20 21 9 10 22 23 24 11 13 14 26 15 27 28 29 30 31 15 32 1.8299 1.4182 1.3967 1.0199 1.4764 1.3038 1.544 1.5474 1.1095 1.1078 1.5439 1.1073 1.1104 1.119 1.108 1.4339 1.4209 1.1064 1.1067 1.1056 1.4129 1.5198 1.4108 1.0922 1.4079 1.0945 1.1119 1.1093 1.1091 1.102 1.4049 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 12 6 5 5 5 6 6 16 4 4 4 8 8 18 3 3 3 4 4 20 2 2 9 5 5 5 22 22 23 7 7 11 7 7 14 9 9 15 2 2 3 9 9 9 29 29 30 10 10 15 1 1 11 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 25 25 12 6 16 17 16 17 17 8 18 19 18 19 19 4 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 13 13 14 26 26 15 27 27 3 28 28 29 30 31 30 31 31 15 32 32 11 14 14 129.7068 115.631 114.6622 117.9926 113.3837 109.6312 109.5419 108.4418 108.5791 107.0614 112.5989 109.0393 109.1936 109.6377 109.5588 106.6329 111.0539 112.5719 107.7616 109.0014 108.8302 107.4905 117.7289 122.0273 120.2437 110.8546 111.1262 111.5077 107.5948 107.7624 107.8247 118.71 121.2154 120.0745 120.2262 118.3183 121.4555 120.1468 119.761 120.0922 125.3674 111.6403 122.9923 112.1276 112.0214 110.7934 107.7621 106.9052 106.9469 119.0896 120.244 120.6664 118.9191 119.4972 121.5837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 12 12 25 25 7 7 25 25 12 12 12 6 6 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 7 7 13 13 7 7 7 11 11 11 7 7 26 26 9 9 27 27 10 10 32 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 7 7 7 7 12 12 12 12 6 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 10 9 10 3 28 3 28 4 20 21 2 28 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 11 13 11 13 14 26 14 26 15 27 15 27 29 30 31 29 30 31 15 32 15 32 1 14 1 14 1 11 1 -179.409 0.5629 0.5782 -179.4498 0.0338 -179.9691 -179.9536 0.0435 120.6752 -1.8614 -120.2159 -179.9617 0.0414 -178.8749 59.2055 -56.9468 -57.5324 -179.452 64.3957 59.6708 -62.2488 -178.401 -66.9624 57.6179 174.5718 171.0299 -64.3898 52.5642 55.03 179.6102 -63.4358 -59.6504 59.9522 -179.7173 61.9299 -178.4675 -58.137 178.6284 -61.769 58.5615 -179.9505 0.1703 0.077 -179.8022 179.9739 -0.1033 -0.0548 179.868 -0.0216 -179.9704 179.859 -0.0898 -60.906 60.406 179.7412 119.2165 -119.4715 -0.1364 -0.0235 179.9938 -179.9438 0.0735 179.9366 -0.0578 -0.1149 179.8908 -179.9139 0.0804 0.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5947999999999 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.922533 0.000000 6.937107 2.427706 0.000000 8.645053 4.871490 2.446040 0.000000 8.278761 5.240299 2.971152 1.530377 0.000000 8.349925 3.681210 1.463797 1.524623 2.539799 0.000000 4.511537 1.411097 3.106675 5.444475 5.567862 4.544589 0.000000 8.937924 6.629076 4.357867 2.520934 1.520817 3.885870 6.804494 0.000000 4.000013 2.440395 4.402176 6.734179 6.701683 5.818829 1.395373 7.921189 0.000000 4.000027 2.421104 3.070180 5.048539 5.128520 4.497791 1.395264 6.151901 2.416034 0.000000 2.703223 3.712949 5.373524 7.542679 7.356508 6.828647 2.416835 8.410046 1.394947 2.789818 0.000000 6.849912 1.373168 1.287721 3.631743 4.178412 2.333831 2.505658 5.613518 3.700842 3.005797 4.885010 0.000000 5.186179 2.890450 5.124065 7.518811 7.525203 6.405562 2.516364 8.859962 1.494024 3.793484 2.488240 4.166545 0.000000 2.703229 3.700262 4.349940 6.085358 5.958923 5.744767 2.416726 6.769882 2.789754 1.394931 2.415963 4.381999 4.283593 0.000000 1.720870 4.201676 5.352210 7.261771 7.029678 6.797218 2.790667 7.891267 2.416018 2.416102 1.394812 5.159075 3.774861 1.394911 0.000000 9.739461 5.770218 3.387976 1.096586 2.160393 2.147999 6.460563 2.755240 7.752276 6.116863 8.609378 4.457918 8.457247 7.172221 8.354217 0.000000 8.320029 5.009699 2.689944 1.097274 2.157734 2.152814 5.420830 2.740442 6.763025 4.791411 7.460297 3.892409 7.703442 5.733761 7.016055 1.764752 0.000000 7.212130 4.641512 2.634972 2.171885 1.095864 2.786839 4.747588 2.139179 5.813180 4.242958 6.364451 3.796130 6.728398 4.971630 5.997360 3.073340 2.518551 0.000000 8.818722 5.461184 3.348041 2.163024 1.096165 2.782343 5.914830 2.147867 6.948981 5.702479 7.688722 4.380009 7.591273 6.583910 7.526362 2.504415 3.065549 1.764588 0.000000 8.893326 3.971952 2.110750 2.156930 2.782752 1.096746 4.956241 4.191633 6.096944 5.140786 7.185548 2.653151 6.473883 6.394353 7.313647 2.488504 3.060818 3.128784 2.575159 0.000000 8.897269 3.949780 2.109076 2.146709 3.476030 1.096734 4.946641 4.664053 6.257456 4.930164 7.325750 2.628376 6.788875 6.230384 7.314203 2.440581 2.472862 3.791554 3.767258 1.776012 0.000000 8.611236 6.741991 4.517271 2.783947 2.169010 4.199700 6.789817 1.094738 7.945339 5.945683 8.330740 5.801712 9.018036 6.451794 7.658341 3.121976 2.550363 2.495333 3.066389 4.744304 4.854863 0.000000 10.005823 7.341363 4.976104 2.780469 2.168878 4.203356 7.662845 1.094663 8.821721 7.072674 9.392641 6.209419 9.690083 7.773261 8.917527 2.562854 3.096709 3.059913 2.505082 4.403937 4.842948 1.774871 0.000000 8.909111 7.104100 4.996697 3.472116 2.159621 4.691901 7.151480 1.094538 8.139941 6.508371 8.519727 6.201205 9.073513 6.977683 7.987529 3.756496 3.746350 2.463955 2.474356 4.869579 5.573538 1.772029 1.771977 0.000000 6.419315 1.015739 3.271261 5.671909 6.090310 4.351607 2.052376 7.525022 2.596141 3.275644 3.972350 2.043843 2.510424 4.446228 4.721636 6.491722 5.878215 5.548262 6.202911 4.486411 4.499854 7.692949 8.188731 7.997485 0.000000 4.832375 2.681441 2.511595 4.214494 4.472069 3.806874 2.176766 5.434072 3.413810 1.085371 3.874258 2.781372 4.689318 2.129292 3.383784 5.261920 3.823039 3.702461 5.177135 4.611761 4.171148 5.144621 6.300577 5.924228 3.635920 0.000000 2.849343 4.594374 6.378817 8.565482 8.318271 7.820492 3.403607 9.368798 2.157284 3.877503 1.087688 5.820659 2.688473 3.400555 2.153592 9.626379 8.522298 7.314828 8.586229 8.105684 8.327732 9.321758 10.360657 9.412485 4.688866 4.961829 0.000000 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3.572112 3.847710 5.187654 4.347592 3.752965 5.310125 6.355499 6.173664 3.706891 0.000000 2.916067 4.612600 6.483163 8.658945 8.615376 7.958732 3.445357 9.640545 2.174733 3.922801 1.094486 5.937277 2.742242 3.441732 2.173799 9.735965 8.418225 7.615913 9.026940 8.422095 8.376656 9.458705 10.634904 9.812394 4.661014 5.014756 0.000000 8.053123 2.081515 2.124846 3.762505 3.797908 2.628515 3.445800 5.325400 4.502863 4.148499 5.811107 1.111926 4.632915 5.548008 6.229319 4.513284 4.410684 3.442724 3.537597 2.259563 3.382039 5.837185 5.897440 5.707436 2.234898 3.853636 6.677532 0.000000 6.021410 2.892905 5.232423 7.289041 6.893721 6.500992 2.919096 8.084885 2.193280 4.257964 3.282878 4.153642 1.109282 4.904267 4.496775 8.306783 7.494906 5.943394 6.906326 6.530950 7.211213 8.300164 9.020164 8.077759 2.248530 5.004886 3.510800 4.378343 0.000000 6.021571 2.887248 5.216958 7.570751 7.517385 6.484459 2.914083 8.870661 2.191820 4.252129 3.283073 4.142486 1.109101 4.899840 4.495106 8.526602 7.774462 6.691574 7.519401 6.507312 6.963145 9.082047 9.713843 9.054058 2.251829 4.997417 3.513205 4.369813 1.791999 0.000000 5.228461 3.968343 6.305658 8.561085 8.349912 7.683513 3.483796 9.539909 2.171053 4.646392 2.626158 5.350103 1.102008 4.868499 4.031698 9.597856 8.624562 7.385651 8.471067 7.833744 8.231294 9.629668 10.491422 9.607230 3.494989 5.602684 2.361796 5.729346 1.776478 1.776811 0.000000 2.937095 4.656321 4.725208 6.223973 6.658095 5.933595 3.447724 7.400949 3.947216 2.177386 3.445507 5.155025 5.466966 1.093786 2.176638 7.178475 5.517582 5.918829 7.481572 6.863349 6.058975 6.854786 8.249535 7.926225 5.498434 2.531673 4.342364 6.260626 5.979400 5.974424 5.939829 0.000000 0.8390173 0.2028933 0.1795394 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7241 LenP2D= 23313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1035.79277532917 -1035.84209049961 -0.049315170437 -1036.04524761523 -0.203157115617 -1034.67110759489 1.374140020333 -1035.93198321396 -1.260875619062 -1036.13436604330 -0.202382829342 -1036.14182189570 -0.007455852402 -1036.14250014862 -0.000678252919 -1036.14269001222 -0.000189863602 -1036.14269399047 -0.000003978251 -1036.14288348187 -0.000189491399 -1036.14288355672 -0.000000074846 -1036.14288366085 -0.000000104129 -1036.14288383941 -0.000000178564 -1036.14288386884 -0.000000029434 -1036.14288387072 -0.000000001879 -1036.14288387085 -0.000000000128 -1036.14288387086 -0.000000000005 -1036.14288387 18 1.032828065773e+03 -4.482700788451e+03 1.388522796944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94161314e-01 -1.75513013e+00 5.72645416e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030986959 0.036596745 0.002033755 0.018328821 0.003859560 0.004285637 0.015600434 0.021150919 -0.002123493 0.003094304 -0.000753792 0.004125810 -0.000702707 0.002299034 -0.002995010 -0.003539333 0.005665229 -0.003376264 -0.019890030 0.000869469 -0.007332748 -0.001982257 0.003482498 0.003752630 0.014265395 -0.007393194 0.009749701 -0.004006775 0.014366523 -0.009237014 0.006445241 0.003973591 0.000119977 -0.015551478 -0.027694155 -0.001052726 0.001494888 -0.003756094 0.004595198 -0.004187752 0.007565119 -0.004517383 -0.019857130 -0.022137637 -0.001105034 -0.008442868 -0.001686435 -0.000664189 0.002324570 0.002937033 -0.005614297 0.007178081 -0.003032916 -0.000824170 -0.001057194 -0.005546353 0.006758305 -0.004517769 -0.005616929 0.007408960 -0.002970546 -0.007099964 -0.006880237 0.001101125 0.004474956 -0.005762062 -0.007977813 -0.000066847 -0.001098680 -0.000568215 0.005994399 0.005210444 -0.003559710 -0.005396419 0.000406675 -0.005957087 -0.003431085 0.001889450 0.003900856 -0.001093681 0.002414047 0.000273320 -0.008650379 0.000006036 -0.005101360 -0.005587063 0.004036565 0.000845059 -0.009789048 -0.003124387 0.003922366 0.000411702 0.000765870 0.000108606 0.005085214 -0.001851368 0.036596745 0.008992598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.16398441432 -1036.16400642200 -0.000022007673 -1036.16400641842 0.000000003578 -1036.16400648054 -0.000000062122 -1036.16400648833 -0.000000007791 -1036.16400648931 -0.000000000981 -1036.16400648935 -0.000000000040 -1036.16400648939 -0.000000000035 -1036.16400648938 0.000000000004 -1036.16400649 9 1.031861209779e+03 -4.454981810041e+03 1.375195528864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97450 1.01048 1.08585 0.92894 1.79103 1.79481 1.80180 0.22832 0.22817 0.22785 0.77307 0.81955 0.90622 0.74952 0.82539 0.96583 1.15909 0.83121 0.81893 0.73890 0.97965 1.04230 1.10901 0.10762 0.25374 0.37006 1.15970 0.83051 0.87333 0.75391 0.95347 1.04282 0.93500 0.06627 0.25930 0.20759 1.17432 0.81425 0.72815 0.60439 0.90025 0.87987 0.87025 0.15029 0.12452 0.09196 1.17430 0.81432 0.72547 0.60055 0.90960 0.88050 0.86215 0.17065 0.11113 0.09696 1.17436 0.81421 0.73517 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0.26396 0.50725 0.26324 0.51026 0.24109 0.51183 0.23695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079175 -0.410523 -0.081896 -0.338255 -0.345624 -0.415904 0.255829 -0.685714 0.318779 -0.314337 -0.376896 -0.188692 -0.843786 -0.244728 -0.103844 0.185385 0.207066 0.217353 0.181356 0.157425 0.222358 0.212495 0.205367 0.214195 0.321731 0.325762 0.254330 0.191804 0.228760 0.229513 0.248653 0.251214 0.00000 -8.91479213e-01 -1.53689475e+00 8.49287129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2659 -3.9064 2.1587 5.0054 -101.0782 -92.6181 -98.3813 -6.4632 6.5395 -5.4275 -3.7190 4.7411 -1.0221 -6.4632 6.5395 -5.4275 -110.9576 -64.5973 42.1725 -31.5675 -57.4086 31.5913 -25.7426 -15.3257 19.4634 -2.1014 -6293.9901 -1265.8898 -624.2913 -274.7718 353.9286 -178.6058 108.7126 217.2655 134.4051 -1304.8082 -1157.1536 -312.0279 45.4702 78.3634 -58.9586 0 -1036.1640065 3.402E-9 2.096E-5 -2.7650038,3.5249054,-0.7599016,-4.8052087,4.8619833,-4.035215 C01 [X(C12H17Cl1N2)] -0.8914792 -1.5368947 0.8492871 @ -0.000015081 -0.000014904 0.000002166 -0.000027148 0.000038066 -0.000004562 -0.000051379 -0.000072698 -0.000038358 -0.000003480 0.000001700 -0.000012053 -0.000014190 0.000008131 0.000000129 -0.000001219 0.000043301 0.000016730 -0.000006427 -0.000022756 0.000014072 -0.000015534 0.000004320 0.000017754 -0.000001694 0.000002893 -0.000001594 0.000012625 -0.000010969 0.000027659 0.000010923 0.000003484 0.000004691 0.000045272 0.000034672 0.000003231 -0.000020120 -0.000006220 -0.000003084 0.000059196 -0.000000516 0.000017032 -0.000064736 0.000010026 -0.000025110 0.000035008 0.000016832 0.000025978 -0.000020443 0.000003682 0.000013630 -0.000007058 0.000000240 -0.000014295 0.000003010 0.000011346 -0.000000125 0.000010796 -0.000024287 -0.000002892 0.000052097 -0.000022690 0.000026199 -0.000000275 -0.000016110 0.000010273 0.000014266 0.000000416 0.000011271 -0.000001440 -0.000001276 -0.000012638 0.000009701 -0.000020994 -0.000015704 0.000002858 -0.000004648 -0.000012641 -0.000013438 0.000004785 -0.000012125 -0.000014537 0.000019159 -0.000018681 0.000009829 0.000002705 -0.000027581 0.000006974 0.000019665 0.000010289 0.000000852 -0.000001568 -0.000009011 0.000004792 -0.000005786 0.000009350 207.5947999999999 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170553 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5947999999999 0 1 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9889.inp" -scrdir="/scratch/" chk=000170553-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 000170553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000047 0.081159 0.030567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.822517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.7610555815 192 440 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5947999999999 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056620 0.000000 7.065521 2.399732 0.000000 8.873934 4.695776 2.493113 0.000000 9.062497 4.724885 3.101265 1.544019 0.000000 8.450443 3.719608 1.476393 1.547397 2.583587 0.000000 4.639026 1.418231 3.057548 5.332429 5.430813 4.526825 0.000000 9.826226 6.111130 4.510142 2.568993 1.543903 3.958218 6.656396 0.000000 4.121534 2.441318 4.468247 6.729170 6.699058 5.924824 1.433938 7.874489 0.000000 4.115181 2.483528 2.952963 4.962566 5.276716 4.367020 1.420945 6.344896 2.475440 0.000000 2.796908 3.729609 5.440638 7.602094 7.624392 6.916816 2.449292 8.665926 1.412917 2.828396 0.000000 7.055488 1.396730 1.303765 3.478358 3.668834 2.384626 2.548185 5.157101 3.789485 3.066889 4.988318 0.000000 5.330335 2.881836 5.245523 7.505923 7.323342 6.601226 2.573908 8.565150 1.519834 3.874944 2.541350 4.254853 0.000000 2.802546 3.765099 4.301684 6.112313 6.425859 5.656290 2.455115 7.319991 2.853451 1.410750 2.455211 4.474996 4.373232 0.000000 1.829935 4.226885 5.361052 7.327851 7.495202 6.792151 2.809120 8.411004 2.444728 2.427193 1.407926 5.248702 3.836461 1.404933 0.000000 9.900080 5.683044 3.430736 1.109483 2.183118 2.170619 6.382146 2.797291 7.788057 6.000846 8.674489 4.389314 8.528861 7.131327 8.378583 0.000000 8.285152 4.904976 2.692776 1.107771 2.180689 2.171153 5.250985 2.812119 6.649184 4.599549 7.340587 3.866140 7.617580 5.574510 6.872560 1.783060 0.000000 8.146767 3.961971 2.764801 2.173846 1.107314 2.817440 4.559465 2.181483 5.754227 4.473551 6.652481 3.147547 6.393523 5.596600 6.573769 3.092649 2.519340 0.000000 9.769625 4.861896 3.467179 2.178121 1.110377 2.803358 5.801207 2.182749 7.012535 5.886991 8.077283 3.741485 7.424507 7.133936 8.117316 2.539926 3.094319 1.778472 0.000000 9.223629 3.914503 2.167960 2.184955 2.809803 1.118962 4.986676 4.240998 6.297485 5.108599 7.433063 2.520843 6.732476 6.469136 7.492777 2.526710 3.093943 3.145484 2.567947 0.000000 8.673717 4.338878 2.098933 2.174614 3.522346 1.108023 5.016150 4.738567 6.416334 4.701130 7.322573 3.090084 7.169322 5.895725 7.090734 2.440330 2.513156 3.838683 3.783935 1.795843 0.000000 9.331128 6.311439 4.666426 2.831617 2.196343 4.281584 6.630001 1.106387 7.842343 6.105541 8.472744 5.465543 8.697020 6.915251 8.053295 3.152223 2.622619 2.545100 3.108125 4.808748 4.946200 0.000000 10.784836 6.917576 5.119369 2.838300 2.200048 4.276216 7.544577 1.106737 8.813795 7.212733 9.639048 5.832832 9.486688 8.216721 9.363325 2.613006 3.183849 3.108835 2.548654 4.454867 4.907716 1.785844 0.000000 10.145380 6.444281 5.182190 3.533728 2.204005 4.780506 7.003266 1.105611 8.102248 6.825191 8.902936 5.621555 8.677870 7.772467 8.745551 3.816935 3.824627 2.530209 2.533186 4.932348 5.663638 1.786844 1.787837 0.000000 6.540105 1.019887 3.255884 5.437033 5.314053 4.424078 2.074350 6.712023 2.550717 3.367450 3.957032 2.044461 2.401057 4.528840 4.740591 6.379778 5.769725 4.554809 5.272350 4.394233 5.079410 7.019754 7.510351 6.932405 0.000000 4.991241 2.701945 2.195427 3.998942 4.503933 3.477605 2.164372 5.565843 3.453091 1.092234 3.920286 2.744850 4.736609 2.188916 3.429113 5.001449 3.572112 3.847710 5.187653 4.347591 3.752965 5.310125 6.355499 6.173663 3.706891 0.000000 2.916067 4.612600 6.483163 8.658944 8.615377 7.958733 3.445357 9.640545 2.174734 3.922801 1.094486 5.937277 2.742242 3.441732 2.173798 9.735966 8.418225 7.615913 9.026940 8.422095 8.376657 9.458705 10.634904 9.812394 4.661014 5.014756 0.000000 8.053122 2.081515 2.124846 3.762505 3.797909 2.628516 3.445800 5.325401 4.502862 4.148499 5.811107 1.111926 4.632915 5.548008 6.229319 4.513285 4.410684 3.442725 3.537598 2.259564 3.382039 5.837185 5.897441 5.707437 2.234898 3.853635 6.677532 0.000000 6.021410 2.892905 5.232424 7.289041 6.893721 6.500992 2.919096 8.084886 2.193281 4.257964 3.282878 4.153642 1.109282 4.904267 4.496774 8.306784 7.494906 5.943394 6.906326 6.530950 7.211213 8.300164 9.020164 8.077759 2.248529 5.004886 3.510800 4.378343 0.000000 6.021571 2.887247 5.216958 7.570750 7.517385 6.484459 2.914082 8.870661 2.191820 4.252129 3.283072 4.142486 1.109101 4.899839 4.495105 8.526603 7.774461 6.691573 7.519400 6.507312 6.963145 9.082046 9.713843 9.054057 2.251828 4.997416 3.513205 4.369812 1.791998 0.000000 5.228461 3.968343 6.305658 8.561085 8.349913 7.683513 3.483796 9.539910 2.171054 4.646392 2.626158 5.350104 1.102008 4.868499 4.031698 9.597856 8.624562 7.385651 8.471067 7.833744 8.231295 9.629668 10.491422 9.607230 3.494988 5.602684 2.361796 5.729346 1.776478 1.776811 0.000000 2.937095 4.656322 4.725209 6.223973 6.658096 5.933596 3.447725 7.400949 3.947216 2.177387 3.445507 5.155026 5.466967 1.093786 2.176638 7.178476 5.517582 5.918829 7.481572 6.863350 6.058975 6.854786 8.249535 7.926225 5.498435 2.531674 4.342364 6.260626 5.979400 5.974424 5.939830 0.000000 C12H17ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5947999999999 AuxInfo=1/0/N:8,13,5,4,14,10,6,11,12,9,15,7,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:32ClNN2CCCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2;s5;s7;s7;s9;s2s3;s9;s10;s1s11s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s2;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8390173 0.2028933 0.1795394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7241 LenP2D= 23313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1035.84826044501 -1035.88445131931 -0.036190874297 -1036.07213463712 -0.187683317815 -1035.36162721423 0.710507422892 -1036.07257910743 -0.710951893199 -1036.16373398770 -0.091154880273 -1036.16381365919 -0.000079671484 -1036.16396251847 -0.000148859280 -1036.16397531104 -0.000012792577 -1036.16400848573 -0.000033174685 -1036.16400849729 -0.000000011558 -1036.16400862903 -0.000000131746 -1036.16400876667 -0.000000137639 -1036.16400880264 -0.000000035973 -1036.16400880398 -0.000000001339 -1036.16400880406 -0.000000000076 -1036.16400880406 0.000000000001 -1036.16400880 17 1.031861330332e+03 -4.454982112838e+03 1.375195718120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 4.18D+02 1.59D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.67D+01 2.24D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 5.06D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 4.30D-04 2.22D-03. 54 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 3.51D-08 1.50D-05. 8 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 3.00D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 9.37D-16 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.501 12.280 159.641 -20.323 13.939 101.088 373.564 26.010 302.191 -52.213 45.424 162.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.400S Wed Sep 6 09:27:39 2017 -100.69157 -14.04315 -13.98217 -9.97213 -9.95418 -9.95384 -9.92619 -9.92013 -9.91296 -9.91159 -9.90957 -9.89881 -9.88800 -9.88614 -9.87811 -9.17059 -6.99626 -6.98262 -6.98241 -0.89270 -0.82500 -0.79623 -0.75244 -0.71065 -0.70595 -0.67047 -0.64825 -0.63567 -0.58766 -0.55759 -0.54797 -0.52005 -0.50582 -0.49151 -0.45466 -0.42955 -0.42069 -0.40979 -0.39755 -0.39040 -0.38738 -0.38407 -0.37424 -0.37244 -0.36074 -0.35515 -0.32992 -0.32808 -0.32584 -0.31792 -0.31102 -0.29625 -0.28236 -0.27782 -0.27157 -0.25879 -0.23363 -0.22583 -0.20094 -0.18056 -0.04627 -0.03871 -0.00527 0.00169 0.03554 0.08480 0.09454 0.10074 0.10269 0.11162 0.11734 0.11899 0.13073 0.13696 0.14199 0.14537 0.15606 0.16276 0.16472 0.16856 0.17057 0.17580 0.18112 0.18737 0.19940 0.21111 0.21586 0.22815 0.23626 0.24105 0.24545 0.25374 0.26206 0.27021 0.27529 0.28905 0.28945 0.29139 0.30132 0.31104 0.31410 0.32464 0.34024 0.34682 0.35261 0.35788 0.36484 0.37240 0.37403 0.37887 0.38484 0.38588 0.40085 0.40569 0.41284 0.41981 0.43090 0.44143 0.45138 0.46076 0.46970 0.49649 0.50347 0.51648 0.52975 0.55234 0.56928 0.58647 0.61353 0.61614 0.62213 0.63015 0.65561 0.68900 0.69972 0.72310 0.73635 0.75047 0.77600 0.80116 0.83514 0.85895 0.87177 0.89711 0.90242 0.92655 0.94002 0.97053 0.98278 1.00344 1.00818 1.01929 1.04341 1.05279 1.05995 1.06613 1.08805 1.09358 1.09856 1.12556 1.13666 1.14651 1.17422 1.19812 1.22705 1.26276 1.26962 1.32047 1.35481 1.37638 1.42602 1.45324 1.50643 5.88646 5.91898 5.92097 8.82091 22.28564 22.44651 22.49767 22.53342 22.58529 22.59449 22.62108 22.64896 22.65685 22.66682 22.70557 22.78481 31.48614 31.51998 217.72286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079170 -0.410566 -0.081969 -0.338340 -0.345546 -0.415841 0.255982 -0.685680 0.318808 -0.314441 -0.376974 -0.188695 -0.843789 -0.244762 -0.103825 0.185386 0.207071 0.217323 0.181335 0.157431 0.222348 0.212487 0.205358 0.214188 0.321746 0.325796 0.254352 0.191860 0.228755 0.229519 0.248649 0.251205 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 Cl N N C C C C C C C C C C C C -0.079170 -0.088821 -0.081969 0.054117 0.053112 -0.036061 0.255982 -0.053648 0.318808 0.011355 -0.122622 0.003166 -0.136866 0.006443 -0.103825 0.00000 1.06636765e+00 1.63143454e+00 2.82216077e-01 2.31501157e+02 1.22795972e+01 1.59640797e+02 -2.03230802e+01 1.39390166e+01 1.01088471e+02 -10.2068 -4.0862 0.0017 0.0023 0.0025 4.9299 17.3886 30.1926 61.3228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3078 30.1480 61.2457 67.8480 92.9229 105.7749 163.1383 181.6519 204.7513 210.7006 224.7871 234.3025 240.8857 276.3980 309.5511 339.4789 380.8653 398.9888 440.8276 450.6091 507.5889 524.5280 536.8734 561.6478 614.4268 709.1766 717.4102 737.2897 772.4875 828.5439 844.1654 853.9884 864.2876 868.5139 933.3733 955.8354 971.9939 986.5057 987.8520 1026.1888 1041.2327 1068.5161 1085.9947 1096.6669 1116.5306 1137.7674 1160.1724 1198.6580 1223.5478 1241.9406 1268.2465 1288.1026 1297.6905 1304.2434 1338.3895 1357.9167 1369.2294 1388.5153 1389.3911 1395.8440 1409.0078 1450.5070 1455.4987 1465.5413 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