Gaussian 09 GINC-KIMIK2133 CBGUSER 000035150 EM64L-G09RevD.01 8-May-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 255.89629999999994 0 1 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12029.inp" -scrdir="/scratch/" chk=000035150.chk nprocshared=8 mem=31GB #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 000035150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 11 11 12 13 8 9 8 10 9 10 11 13 12 14 15 16 17 18 1.7848 1.7847 1.7783 1.7781 1.3427 1.3428 1.3428 1.3427 1.3428 1.343 1.4908 1.4908 1.4908 1.0942 1.0943 1.0944 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 6 5 5 7 6 6 7 1 1 1 2 2 8 3 3 3 10 10 15 4 4 4 9 9 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 10 6 11 11 7 13 13 7 12 12 2 8 14 8 14 14 10 15 16 15 16 16 9 17 18 17 18 18 113.3712 113.3724 113.3673 126.6336 116.6789 116.6875 126.6296 116.689 116.6814 126.6259 116.6909 116.6832 110.1483 111.6256 106.4212 111.6272 106.4225 110.338 110.7099 108.019 108.0101 110.9144 110.9002 108.1711 110.717 108.0145 108.0184 110.9056 110.908 108.1611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 8 8 10 10 9 9 5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 7 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 8 8 10 10 9 9 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 6 11 7 13 5 11 7 12 5 13 6 12 1 2 14 1 2 14 4 17 18 4 17 18 3 15 16 3 15 16 -0.0199 179.9782 0.0207 -179.9771 0.0148 -179.9833 -0.0093 179.9919 -0.0162 179.9815 0.01 -179.9912 -118.1089 118.1271 0.0078 61.8894 -61.8747 -179.9939 90.0 -29.8943 -150.0993 -89.998 150.1077 29.9027 -89.9993 150.0995 29.8813 90.0017 -29.8994 -150.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 25935 LenC2= 4653 LenP2D= 14655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.39D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00886 0.00889 0.01640 0.02266 0.02429 0.02445 0.02518 0.03547 0.05103 0.07288 0.07545 0.07752 0.07765 0.09771 0.14870 0.15904 0.16001 0.16004 0.16354 0.19533 0.21585 0.21940 0.22499 0.23542 0.24836 0.25000 0.25005 0.25007 0.25165 0.25926 0.26054 0.27911 0.28661 0.33373 0.33816 0.34307 0.34314 0.34318 0.34344 0.34747 0.38573 0.51688 0.51891 0.55745 0.56421 0.56685 0.62353 RFO step: Lambda=-2.78138156D-07. 1 2 3 0.00192763 0.00000229 0.00000000 0.00000222 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.50739 3.52613 3.57426 3.57473 2.57844 2.59676 2.57867 2.58196 2.58063 2.59486 2.85468 2.83484 2.83483 2.06945 2.07334 2.07270 2.07342 2.07271 2.00813 2.00848 2.01677 2.18792 2.01313 2.08209 2.17099 2.05327 2.05893 2.17385 2.05508 2.05425 1.93888 1.93190 1.87490 1.91564 1.86611 1.93515 1.89350 1.84370 1.84714 1.94893 1.94619 1.97662 1.89477 1.84354 1.84689 1.95014 1.94546 1.97534 0.00957 -3.12186 0.00712 -3.13192 -0.00976 3.12130 -0.00668 3.13161 -0.02134 3.11769 0.02116 -3.11713 -2.12877 2.00800 -0.04978 1.02233 -1.12408 3.10132 1.51952 -0.50663 -2.73610 -1.61968 2.63736 0.40788 -1.61511 2.64320 0.41240 1.52341 -0.50146 -2.73227 0.00015 0.00020 -0.00008 -0.00007 -0.00001 0.00003 -0.00005 -0.00002 -0.00004 0.00001 -0.00011 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00005 -0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00006 0.00003 -0.00004 0.00001 -0.00004 0.00009 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00035 0.00069 -0.00031 -0.00031 -0.00006 0.00012 0.00011 0.00010 0.00008 0.00016 0.00010 0.00005 0.00010 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00008 -0.00016 -0.00009 0.00018 -0.00029 0.00010 0.00006 -0.00002 -0.00004 0.00010 -0.00004 -0.00007 -0.00007 0.00002 0.00021 -0.00029 -0.00001 0.00016 0.00029 0.00015 0.00020 -0.00034 -0.00040 0.00018 0.00026 0.00018 0.00021 -0.00034 -0.00041 0.00019 -0.00049 0.00052 0.00018 0.00049 0.00040 -0.00064 -0.00001 -0.00042 0.00016 -0.00015 -0.00026 0.00016 -0.00164 -0.00135 -0.00126 -0.00069 -0.00041 -0.00032 -0.00076 -0.00094 -0.00059 -0.00048 -0.00066 -0.00030 -0.00073 -0.00090 -0.00054 -0.00112 -0.00129 -0.00092 0.00007 0.00050 -0.00007 -0.00007 0.00002 0.00004 -0.00007 -0.00010 -0.00012 -0.00001 -0.00029 0.00006 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00002 -0.00030 0.00033 -0.00014 -0.00008 -0.00032 0.00048 -0.00009 -0.00021 -0.00013 0.00016 0.00013 0.00009 -0.00013 -0.00023 -0.00018 0.00020 0.00019 0.00009 -0.00006 0.00048 0.00011 -0.00028 -0.00004 -0.00059 0.00010 0.00038 -0.00005 0.00034 -0.00006 -0.00033 -0.00154 -0.00134 -0.00119 -0.00104 -0.00084 -0.00069 -0.00055 -0.00031 -0.00074 -0.00092 -0.00067 -0.00110 -0.00140 -0.00119 -0.00155 -0.00114 -0.00093 -0.00129 0.00042 0.00119 -0.00038 -0.00037 -0.00004 0.00016 0.00005 0.00000 -0.00004 0.00015 -0.00019 0.00010 0.00011 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00017 -0.00010 0.00016 -0.00028 0.00010 0.00005 -0.00002 -0.00003 0.00015 -0.00006 -0.00009 -0.00037 0.00035 0.00007 -0.00037 -0.00032 0.00064 0.00020 -0.00006 0.00007 -0.00018 -0.00027 0.00027 0.00014 -0.00005 0.00003 -0.00015 -0.00023 0.00028 -0.00054 0.00100 0.00029 0.00021 0.00036 -0.00124 0.00009 -0.00004 0.00011 0.00019 -0.00031 -0.00017 -0.00318 -0.00269 -0.00246 -0.00174 -0.00125 -0.00101 -0.00131 -0.00125 -0.00132 -0.00139 -0.00133 -0.00140 -0.00214 -0.00209 -0.00208 -0.00226 -0.00221 -0.00221 3.50781 3.52731 3.57389 3.57436 2.57839 2.59692 2.57871 2.58196 2.58059 2.59502 2.85449 2.83495 2.83495 2.06940 2.07335 2.07269 2.07342 2.07270 2.00804 2.00832 2.01667 2.18808 2.01286 2.08219 2.17104 2.05325 2.05890 2.17400 2.05502 2.05416 1.93851 1.93225 1.87496 1.91527 1.86579 1.93579 1.89370 1.84364 1.84721 1.94874 1.94592 1.97689 1.89490 1.84349 1.84692 1.95000 1.94523 1.97562 0.00902 -3.12086 0.00741 -3.13171 -0.00939 3.12007 -0.00658 3.13157 -0.02123 3.11788 0.02084 -3.11731 -2.13195 2.00531 -0.05223 1.02059 -1.12533 3.10031 1.51821 -0.50788 -2.73743 -1.62108 2.63603 0.40648 -1.61725 2.64112 0.41032 1.52115 -0.50368 -2.73448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000042 0.007721 0.001928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.719194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 11 11 12 13 8 9 8 10 9 10 11 13 12 14 15 16 17 18 1.856 1.8659 1.8914 1.8917 1.3644 1.3741 1.3646 1.3663 1.3656 1.3731 1.5106 1.5001 1.5001 1.0951 1.0972 1.0968 1.0972 1.0968 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 8 9 5 5 6 5 5 7 6 6 7 1 1 1 2 2 8 3 3 3 10 10 15 4 4 4 9 9 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 10 6 11 11 7 13 13 7 12 12 2 8 14 8 14 14 10 15 16 15 16 16 9 17 18 17 18 18 115.0571 115.0776 115.5523 125.3584 115.3439 119.2952 124.3884 117.6437 117.9678 124.5526 117.7473 117.6999 111.0896 110.69 107.4236 109.7579 106.9202 110.8761 108.4896 105.636 105.8334 111.6654 111.5084 113.2517 108.5622 105.6272 105.8192 111.7349 111.4666 113.1787 -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 = -0.0001|-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 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 9 9 8 8 10 10 8 8 10 10 9 9 5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 8 9 9 8 8 10 10 9 9 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 6 11 7 13 5 11 7 12 5 13 6 12 1 2 14 1 2 14 4 17 18 4 17 18 3 15 16 3 15 0.5481 -178.8696 0.408 -179.4455 -0.559 178.8375 -0.3825 179.4281 -1.2224 178.6307 1.2121 -178.5986 -121.9696 115.0501 -2.852 58.575 -64.4053 177.6925 87.0621 -29.0275 -156.7671 -92.8011 151.1093 23.3697 -92.5389 151.4444 23.6289 87.285 -28.7318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.89629999999994 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.926573 0.000000 5.595980 6.407259 0.000000 6.368574 7.092484 5.915370 0.000000 3.692989 3.693115 5.080782 3.408772 0.000000 3.144496 3.144349 3.408781 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4.758087 3.336569 3.948582 2.161781 4.448802 4.907428 5.767746 1.097207 4.614579 5.837314 6.541851 0.000000 7.015951 6.742786 5.736136 2.431594 3.354735 4.756225 2.588040 4.447685 2.158177 3.943293 5.757832 4.925820 1.096830 5.777769 4.713400 5.854546 1.831463 0.000000 0.4570172 0.3087130 0.2265622 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= 162 162 162 162 162 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 25935 LenC2= 4624 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.62D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 160 160 160 161 162 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2235.11206890124 -2235.12352543282 -0.011456531580 -2235.20392749199 -0.080402059174 -2235.22541915507 -0.021491663078 -2235.23990437212 -0.014485217046 -2235.24070130911 -0.000796936989 -2235.24087785998 -0.000176550870 -2235.24088243861 -0.000004578631 -2235.24119540799 -0.000312969387 -2235.24119565521 -0.000000247216 -2235.24119560113 0.000000054079 -2235.24119576547 -0.000000164338 -2235.24119577308 -0.000000007611 -2235.24119577369 -0.000000000610 -2235.24119577371 -0.000000000020 -2235.24119577370 0.000000000014 -2235.24119577 16 2.229515669471e+03 -7.649991168916e+03 2.006920137230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383399. IVT= 109746 IEndB= 109746 NGot= 4160749568 MDV= 4049954942 LenX= 4049954942 LenY= 4049924917 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93728488e-01 3.82539764e-01 1.21385267e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.008335216 -0.011938247 -0.030534261 0.018278315 -0.007529014 0.028751808 -0.008056447 -0.016345586 -0.035482937 -0.016453585 0.005997995 -0.036030191 0.009161089 0.011814783 -0.002015291 0.006691719 -0.005193380 -0.000285506 -0.010220707 -0.001009089 0.002131596 0.024233142 0.003776186 -0.005642163 -0.030298920 0.021253353 0.004059792 -0.002316922 -0.036560062 0.004145871 -0.008708294 0.028335301 -0.001356001 0.005859471 0.001290301 0.036370106 0.004909489 0.003933051 0.036407189 -0.003286303 0.001377091 0.000381402 -0.004576491 0.001886313 0.000482156 0.004810061 0.000325744 -0.000971853 0.003708533 0.003005348 -0.000910300 -0.002069366 -0.004420086 0.000498584 0.036560062 0.015551471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2235.26066657774 -2235.26071754743 -0.000050969695 -2235.26071776281 -0.000000215383 -2235.26071803724 -0.000000274430 -2235.26071814769 -0.000000110448 -2235.26071816840 -0.000000020707 -2235.26071816912 -0.000000000720 -2235.26071816923 -0.000000000114 -2235.26071816927 -0.000000000034 -2235.26071817 9 2.228441144672e+03 -7.594507385478e+03 1.979960443417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383399. IVT= 109746 IEndB= 109746 NGot= 4160749568 MDV= 4049954942 LenX= 4049954942 LenY= 4049924917 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726190 -100.725481 -100.711273 -100.709071 -14.064633 -14.061710 -14.061141 -10.042217 -10.040050 -10.036611 -10.035204 -9.985669 -9.983226 -9.204708 -9.204003 -9.189554 -9.187353 -7.031157 -7.030552 -7.016854 -7.016170 -7.016119 -7.015996 -7.015174 -7.013975 -7.001466 -7.000983 -6.999268 -6.998771 -0.998223 -0.888545 -0.885775 -0.832192 -0.792910 -0.790131 -0.765898 -0.704112 -0.698842 -0.661612 -0.594481 -0.585481 -0.558869 -0.490184 -0.466738 -0.448654 -0.438536 -0.423549 -0.420508 -0.412531 -0.411467 -0.401256 -0.380623 -0.354617 -0.334036 -0.327916 -0.302402 -0.288538 -0.281980 -0.279717 -0.276293 -0.275105 -0.271216 -0.268915 -0.258205 -0.255599 -0.145137 -0.142114 -0.075627 -0.069111 -0.024855 -0.012920 0.033283 0.080155 0.090123 0.092013 0.108425 0.114970 0.123306 0.148875 0.151086 0.153919 0.177215 0.183246 0.213785 0.241743 0.250296 0.261794 0.268426 0.269436 0.273779 0.281666 0.302653 0.316022 0.318133 0.325363 0.337848 0.370790 0.382391 0.390742 0.400724 0.429282 0.443954 0.459336 0.477465 0.507794 0.519861 0.545503 0.566949 0.577457 0.597734 0.604705 0.608663 0.622236 0.636174 0.662739 0.679238 0.685443 0.696412 0.700317 0.710660 0.721250 0.728924 0.741391 0.760060 0.771806 0.818602 0.825054 0.862968 0.923748 0.932974 0.947563 0.995555 1.033376 1.050621 1.058326 1.095392 1.115301 1.122865 1.183212 1.198510 1.303224 1.379316 1.398113 5.854068 5.866592 5.878572 5.880644 5.881421 5.884287 5.885434 5.888836 5.890955 5.897972 5.900981 5.903748 8.600907 8.656768 8.662478 8.669880 22.362369 22.388885 22.394565 22.534369 22.558267 22.567750 31.421560 31.478534 31.487484 217.470382 217.532643 217.535888 217.547230 137.017025 137.017015 137.017154 137.017153 22.044616 22.044355 22.044567 15.957745 15.954859 15.955417 15.955300 15.955940 15.955912 21.398505 21.398506 21.398822 21.398820 20.478923 20.478779 20.497669 20.479252 20.497719 20.498810 20.498958 20.479229 20.498177 20.498899 20.498172 20.498920 1.793174 2.035783 2.057437 2.386313 2.398773 2.430712 3.160956 2.286565 2.287943 2.192102 1.871983 2.010649 1.671110 1.363084 1.333512 1.343063 1.447761 1.878491 1.505332 1.347860 1.567799 1.820082 1.936382 2.089821 1.736890 1.731682 2.338010 2.412635 2.331536 2.537642 2.372535 2.340040 2.350525 2.347684 2.037284 2.032204 2.047019 2.073900 2.828851 2.497025 2.318305 2.402910 2.220457 1.453972 1.602350 1.272665 1.622779 1.516720 1.664401 1.683117 1.447473 1.457455 2.008495 1.998338 1.296853 1.324843 1.377856 1.807564 1.422535 1.297893 2.048043 1.514923 2.172337 1.531429 2.264548 2.074679 1.402562 2.936346 2.906939 1.842003 1.689939 2.383963 3.558478 2.279187 2.377267 3.915375 2.450318 2.172717 3.161783 3.021711 2.974265 2.970774 2.525193 2.318204 2.556992 2.802067 2.815438 3.080209 2.961068 3.139019 3.027518 3.075026 2.989829 3.056408 2.555861 2.572465 2.738592 2.735400 2.969461 3.033543 3.253773 3.422012 2.778477 3.383852 3.451998 3.376248 2.708286 2.646121 2.884365 2.690720 2.636576 3.891454 4.128211 4.158153 16.521874 16.515285 16.549355 16.518101 16.522226 16.521209 16.521619 16.517598 16.519655 16.575211 16.569362 16.573246 34.746466 34.771468 34.762654 34.773544 57.406239 57.412056 57.410808 57.384352 57.386038 57.384258 80.075255 80.069777 80.069327 561.672846 561.739434 561.753044 561.755734 2.228441144672D+03 PT924.500S Mon May 8 12:03:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl N N N C C C C C C H H H H H 0.100745 0.090957 0.028023 0.027921 0.027799 0.093942 0.052304 0.205828 0.107365 0.119968 -0.860828 -0.759031 -0.759159 0.369012 0.286808 0.291443 0.287984 0.288919 0.00000 -14.06171 -14.06114 -10.04222 -10.04005 -10.03661 -10.03520 -9.98567 -9.98323 -9.20471 -9.20400 -9.18955 -9.18735 -7.03116 -7.03055 -7.01685 -7.01617 -7.01612 -7.01600 -7.01517 -7.01398 -7.00147 -7.00098 -6.99927 -6.99877 -0.99822 -0.88854 -0.88577 -0.83219 -0.79291 -0.79013 -0.76590 -0.70411 -0.69884 -0.66161 -0.59448 -0.58548 -0.55887 -0.49018 -0.46674 -0.44865 -0.43854 -0.42355 -0.42051 -0.41253 -0.41147 -0.40126 -0.38062 -0.35462 -0.33404 -0.32792 -0.30240 -0.28854 -0.28198 -0.27972 -0.27629 -0.27510 -0.27122 -0.26892 -0.25820 -0.25560 -0.14514 -0.14211 -0.07563 -0.06911 -0.02486 -0.01292 0.03328 0.08015 0.09012 0.09201 0.10842 0.11497 0.12331 0.14888 0.15109 0.15392 0.17721 0.18325 0.21379 0.24174 0.25030 0.26179 0.26843 0.26944 0.27378 0.28167 0.30265 0.31602 0.31813 0.32536 0.33785 0.37079 0.38239 0.39074 0.40072 0.42928 0.44395 0.45934 0.47746 0.50779 0.51986 0.54550 0.56695 0.57746 0.59773 0.60470 0.60866 0.62224 0.63617 0.66274 0.67924 0.68544 0.69641 0.70032 0.71066 0.72125 0.72892 0.74139 0.76006 0.77181 0.81860 0.82505 0.86297 0.92375 0.93297 0.94756 0.99556 1.03338 1.05062 1.05833 1.09539 1.11530 1.12286 1.18321 1.19851 1.30322 1.37932 1.39811 5.85407 5.86659 5.87857 5.88064 5.88142 5.88429 5.88543 5.88884 5.89096 5.89797 5.90098 5.90375 8.60091 8.65677 8.66248 8.66988 22.36237 22.38889 22.39456 22.53437 22.55827 22.56775 31.42156 31.47853 31.48748 217.47038 217.53264 217.53589 217.54723 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72619 -100.72548 -100.71127 -100.70907 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-0.00498 0.00557 0.00225 -0.00461 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22398 0.97467 1.01139 1.09429 0.91873 1.79952 1.80061 1.78651 0.22761 0.22745 0.22884 0.88153 0.89674 0.71403 0.89548 0.89324 0.62129 0.74386 1.22398 0.97463 1.01148 1.09285 0.92040 1.79471 1.80296 1.78899 0.22821 0.22733 0.22862 0.81790 0.92601 0.74573 0.81186 0.94776 0.67089 0.74385 1.22401 0.97434 1.01192 1.08908 0.92717 1.80199 1.79960 1.78520 0.22766 0.22812 0.22910 0.91086 0.87677 0.69576 0.94211 0.93157 0.62148 0.74385 1.22401 0.97434 1.01194 1.08894 0.92738 1.79976 1.80282 1.78420 0.22803 0.22767 0.22919 0.87990 0.92038 0.68300 0.92223 0.97033 0.60302 1.15983 0.83018 0.89926 0.74742 0.92890 1.14810 0.83403 -0.08607 0.28313 0.26522 1.15982 0.83018 0.90081 0.74158 1.06417 1.02113 0.82819 0.11519 0.03195 0.24783 1.15983 0.83018 0.90049 0.74764 1.11675 0.95418 0.83942 0.23929 -0.07006 0.27266 1.17445 0.81411 0.78670 0.27880 0.90452 0.87494 0.75595 -0.13816 0.12725 0.20280 1.17449 0.81409 0.78922 0.30476 0.89336 0.89061 0.73950 -0.00179 0.03932 0.21122 1.17449 0.81409 0.79010 0.30306 0.85581 0.93037 0.73951 0.14326 -0.11139 0.20963 1.17457 0.81382 0.71417 1.05280 0.81423 0.97183 0.72542 0.11330 0.27145 0.08973 1.17438 0.81406 0.72735 0.87967 0.98844 0.86784 0.76336 0.25672 0.12198 0.11110 1.17438 0.81405 0.72732 0.87790 0.90724 0.95961 0.75219 0.16967 0.21678 0.10524 0.50283 0.14039 0.50517 0.20750 0.50490 0.20185 0.50523 0.20629 0.50510 0.20435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl N N N C C C C C C H H H H H 0.060213 0.041819 -0.020587 -0.020975 -0.009992 0.059154 0.009617 0.218626 0.145236 0.151082 -0.741321 -0.704897 -0.704371 0.356781 0.287328 0.293253 0.288481 0.290554 0.00000 -3.06943882e-01 3.81780243e-01 1.29760628e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7802 0.9704 3.2982 3.5254 -111.9266 -102.0748 -101.4376 0.4858 -5.9614 -2.0870 -6.7803 3.0715 3.7087 0.4858 -5.9614 -2.0870 -50.6343 8.9592 49.7754 -5.7217 7.6900 30.4391 -18.2680 -3.1500 41.6928 -7.7292 -3335.4012 -2117.5248 -681.7563 -29.6588 -104.6020 -34.0457 -62.6188 -63.6037 -21.4589 -893.1346 -634.1764 -450.9010 10.6130 -60.2289 -17.8115 0 -2235.2607182 6.933E-9 8.125E-5 -5.0409684,2.2836147,2.7573538,0.3611813,-4.432125,-1.5516621 C01 [X(C6H5Cl4N3)] -0.3069439 0.3817802 1.2976063 @ 0.000082723 -0.000063354 -0.000121203 0.000139704 -0.000040606 0.000129518 0.000014555 0.000019572 0.000080768 0.000019450 -0.000010059 0.000074392 0.000060694 0.000087213 0.000022532 0.000033525 0.000006456 0.000027384 -0.000060708 0.000010625 -0.000020582 0.000020529 -0.000115379 -0.000134087 0.000016312 -0.000085521 0.000042478 0.000054304 0.000078805 0.000053997 -0.000406072 0.000145710 0.000023642 -0.000024824 -0.000069574 -0.000057976 -0.000047737 0.000035245 -0.000046859 0.000060995 -0.000016940 -0.000013056 -0.000003000 0.000025209 -0.000005518 0.000011347 0.000022613 -0.000021529 0.000018974 -0.000009078 -0.000021248 0.000009228 -0.000020938 -0.000012653 255.89629999999994 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035150 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5Cl4N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.89629999999994 0 1 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-769.inp" -scrdir="/scratch/" chk=000035150-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 000035150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.000395 0.000082 0.043612 0.013999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.925743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.8450328218 172 380 172 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89629999999994 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.069032 0.000000 5.734281 6.664774 0.000000 6.465966 7.174303 5.914453 0.000000 3.790471 3.723764 5.145733 3.461319 0.000000 3.210672 3.253545 3.515413 5.150956 2.424601 0.000000 5.222658 5.169726 3.462250 3.522016 2.423409 2.424974 0.000000 2.776342 2.769389 4.633678 4.596741 1.364449 1.364572 2.725512 0.000000 4.884346 4.810284 4.593526 2.763241 1.374144 2.739295 1.365612 2.310445 0.000000 4.462594 4.465475 2.761792 4.643138 2.736139 1.366315 1.373143 2.304200 2.316911 0.000000 1.856031 1.865947 5.791507 5.670495 2.430702 2.482208 4.235340 1.510633 3.679088 3.704698 0.000000 5.409808 5.449570 1.891419 5.751997 4.236187 2.454735 2.459867 3.682078 3.691454 1.500128 4.936922 0.000000 6.128426 6.034003 5.675054 1.891666 2.459987 4.239349 2.456986 3.686571 1.500133 3.695289 4.889981 4.916299 0.000000 2.421019 2.422899 6.634260 5.503222 2.494402 3.390302 4.717179 2.158769 3.864979 4.462931 1.095105 5.812668 4.811765 0.000000 6.424370 6.206146 2.428966 5.884275 4.755032 3.335576 2.610170 4.434015 3.951566 2.160887 5.778752 1.097166 4.947655 6.584571 0.000000 5.311644 5.155361 2.431573 6.705271 4.752754 2.585717 3.354123 3.929764 4.455593 2.158688 4.948274 1.096828 5.784184 5.932842 1.832196 0.000000 6.305693 5.957292 6.647674 2.429088 2.612066 4.758087 3.336569 3.948582 2.161781 4.448802 4.907427 5.767747 1.097207 4.614579 5.837314 6.541851 0.000000 7.015951 6.742786 5.736136 2.431594 3.354736 4.756225 2.588040 4.447685 2.158178 3.943294 5.757833 4.925821 1.096830 5.777769 4.713400 5.854546 1.831463 0.000000 C6H5Cl4N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89629999999994 AuxInfo=1/0/N:12,13,10,9,11,8,3,4,1,2,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(12,13)/CRV:3.3,4.3,6.3,11.2,12.2,13.2/rA:18ClClClClN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s1s2s8;s3s10;s4s9;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.4570172 0.3087129 0.2265621 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= 25935 LenC2= 4624 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.62D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 162 162 162 162 162 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2235.13416567975 -2235.13168717519 0.002478504557 -2235.21952894299 -0.087841767796 -2235.24530248648 -0.025773543491 -2235.25920275137 -0.013900264890 -2235.26038799663 -0.001185245257 -2235.26059691959 -0.000208922962 -2235.26060707809 -0.000010158506 -2235.26073069616 -0.000123618069 -2235.26073074545 -0.000000049284 -2235.26073083008 -0.000000084634 -2235.26073103761 -0.000000207532 -2235.26073107327 -0.000000035657 -2235.26073107383 -0.000000000557 -2235.26073107386 -0.000000000035 -2235.26073107386 0.000000000004 -2235.26073107 16 2.228441192668e+03 -7.594507484773e+03 1.979960528210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 939524096 MDV= 828729538 LenX= 828729538 LenY= 828699513 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279384. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.22D-14 1.75D-09 XBig12= 2.43D+02 7.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 1.07D+02 2.21D+00. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 3.33D-01 8.11D-02. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 5.34D-04 2.71D-03. 52 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 2.82D-07 6.39D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 3.28D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 9.55D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.771 3.559 123.509 -6.518 3.500 107.388 243.925 8.722 221.559 -16.962 9.401 212.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.300S Mon May 8 12:06:55 2017 -100.72620 -100.72546 -100.71127 -100.70907 -14.06463 -14.06171 -14.06114 -10.04222 -10.04005 -10.03661 -10.03520 -9.98567 -9.98323 -9.20472 -9.20399 -9.18955 -9.18735 -7.03116 -7.03054 -7.01686 -7.01617 -7.01610 -7.01600 -7.01516 -7.01398 -7.00147 -7.00098 -6.99927 -6.99877 -0.99822 -0.88854 -0.88577 -0.83219 -0.79291 -0.79013 -0.76590 -0.70411 -0.69884 -0.66161 -0.59448 -0.58548 -0.55887 -0.49018 -0.46674 -0.44865 -0.43854 -0.42355 -0.42051 -0.41253 -0.41147 -0.40126 -0.38062 -0.35462 -0.33404 -0.32792 -0.30240 -0.28854 -0.28198 -0.27971 -0.27629 -0.27511 -0.27121 -0.26892 -0.25821 -0.25560 -0.14514 -0.14212 -0.07563 -0.06911 -0.02486 -0.01292 0.03328 0.08015 0.09012 0.09201 0.10842 0.11495 0.12331 0.14885 0.15109 0.15391 0.17721 0.18324 0.21372 0.24174 0.25027 0.26178 0.26841 0.26943 0.27378 0.28166 0.30265 0.31602 0.31814 0.32536 0.33782 0.37080 0.38238 0.39076 0.40073 0.42929 0.44392 0.45933 0.47747 0.50779 0.51985 0.54553 0.56695 0.57746 0.59773 0.60471 0.60865 0.62221 0.63616 0.66272 0.67923 0.68545 0.69641 0.70033 0.71066 0.72124 0.72893 0.74142 0.76005 0.77180 0.81862 0.82504 0.86296 0.92374 0.93298 0.94757 0.99551 1.03337 1.05060 1.05831 1.09539 1.11529 1.12285 1.18321 1.19851 1.30315 1.37934 1.39810 5.85406 5.86662 5.87859 5.88067 5.88141 5.88428 5.88539 5.88886 5.89096 5.89797 5.90099 5.90376 8.60091 8.65677 8.66248 8.66989 22.36237 22.38889 22.39457 22.53437 22.55827 22.56775 31.42156 31.47854 31.48748 217.47038 217.53265 217.53589 217.54724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl N N N C C C C C C H H H H H 0.060194 0.041842 -0.020558 -0.020966 -0.009930 0.059185 0.009637 0.218447 0.145244 0.151105 -0.741278 -0.704908 -0.704396 0.356764 0.287318 0.293249 0.288488 0.290562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl N N N C C C C C C 0.060194 0.041842 -0.020558 -0.020966 -0.009930 0.059185 0.009637 0.218447 0.145244 0.151105 -0.384514 -0.124341 -0.125346 0.00000 -1.92640021e-01 -4.43526262e-01 -1.29997859e+00 1.40771477e+02 3.55875379e+00 1.23508642e+02 -6.51779560e+00 3.50009756e+00 1.07388300e+02 0.0023 0.0032 0.0037 3.1043 5.1666 6.3121 22.6036 30.5391 35.2185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5388 30.4761 35.2108 58.7203 94.0480 105.5560 134.2100 193.2315 225.1960 233.9136 264.1419 279.3024 327.1975 430.2537 530.7239 564.5589 614.1032 616.0552 654.4386 680.2312 714.9193 752.0467 764.6971 864.3271 876.0951 917.4780 922.4640 981.1940 999.6451 1104.5833 1129.2630 1181.8388 1209.7405 1241.4559 1265.4278 1268.1951 1331.9893 1343.5647 1390.9067 1433.3536 1442.5764 1465.5276 1479.1833 3089.1649 3090.0669 3156.7469 3183.4230 3184.5857 19.8229 17.2602 9.0430 21.5519 18.6826 11.5751 6.3616 9.0764 13.4606 13.6209 3.2280 6.4132 7.2491 3.3328 7.4216 7.3107 10.6296 9.9052 9.1461 5.9881 5.8218 7.5245 9.1354 8.4207 2.0010 8.5818 2.3346 3.1457 3.3468 2.0015 1.2137 1.7480 1.0680 1.5850 1.1581 1.1723 5.0435 4.2917 3.3733 1.1708 1.4829 7.2086 8.4351 1.0562 1.0561 1.0891 1.1129 1.1130 0.0059 0.0094 0.0066 0.0438 0.0974 0.0760 0.0675 0.1997 0.4022 0.4391 0.1327 0.2948 0.4572 0.3635 1.2316 1.3729 2.3618 2.2149 2.3079 1.6325 1.7532 2.5074 3.1474 3.7064 0.9049 4.2562 1.1705 1.7843 1.9705 1.4388 0.9119 1.4385 0.9208 1.4393 1.0927 1.1108 5.2721 4.5645 3.8450 1.4173 1.8182 9.1220 10.8739 5.9385 5.9415 6.3946 6.6448 6.6502 0.6854 0.9208 0.6826 0.6555 0.6315 2.5644 3.0543 3.0448 1.7667 2.9920 4.2977 0.0441 0.1980 2.9287 11.3730 13.8147 33.9792 36.5385 133.8439 5.4102 18.4192 1.1124 23.4159 0.3260 3.9527 0.1858 2.5173 4.1904 6.5028 1.2574 12.9195 12.4665 8.2258 4.1755 5.7351 0.4591 16.2717 27.7292 5.0549 3.0816 10.9865 250.3064 231.5569 6.1761 7.1872 0.0031 0.2581 0.2310 17 17 17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.24 0.39 -0.10 -0.12 -0.43 -0.05 -0.12 -0.05 0.11 -0.09 -0.03 -0.21 0.02 0.03 0.08 0.01 0.04 0.15 0.05 0.02 0.01 0.01 0.04 0.15 0.05 0.02 0.00 0.02 0.03 0.09 0.00 0.03 0.18 0.01 0.04 0.13 0.07 0.01 -0.12 -0.07 0.07 0.44 0.06 0.05 0.08 0.02 0.06 0.22 0.12 0.02 -0.10 0.14 0.01 -0.20 -0.15 0.15 0.01 -0.09 -0.07 0.06 0.40 0.20 0.04 0.17 -0.38 -0.02 -0.10 0.03 -0.02 -0.09 0.03 -0.04 -0.10 0.03 -0.01 -0.10 0.03 0.00 -0.10 0.03 -0.03 -0.09 0.03 -0.04 -0.12 0.04 0.06 -0.07 0.03 -0.07 -0.08 0.02 -0.08 -0.14 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