Gaussian 09 GINC-KIMIK2077 CBGUSER 000233300 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.87889999999993 0 1 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27341.inp" -scrdir="/scratch/" chk=000233300.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233300 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 6 7 8 8 9 9 8 9 10 11 7 10 7 11 8 12 13 10 11 1.7809 1.687 1.7036 1.7036 1.3705 1.3561 1.3705 1.3561 1.5004 1.1134 1.1134 1.4121 1.4122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 6 1 1 1 7 7 12 2 2 10 3 3 5 4 4 6 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 11 6 8 8 7 12 13 12 13 13 10 11 11 5 9 9 6 9 9 117.5035 117.5033 124.1436 117.9282 117.9278 108.3432 108.244 108.244 111.4916 111.4916 108.9185 121.7347 121.7338 116.5313 117.9267 119.9222 122.1508 117.9274 119.9213 122.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 11 11 7 7 5 5 5 6 6 6 2 2 11 11 2 2 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 10 10 7 7 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 8 3 9 5 8 4 9 1 12 13 1 12 13 3 5 3 5 4 6 4 6 -1.4299 178.7781 -179.7814 0.4239 1.4299 -178.7782 179.7811 -0.4238 -90.1023 150.8842 28.9112 90.0926 -28.9209 -150.8939 0.4957 -179.7135 -179.3234 0.4674 -0.4955 179.7135 179.3237 -0.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 13 13 13 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= 3741 NPrTT= 17624 LenC2= 3185 LenP2D= 10226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.21D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.01527 0.01932 0.01976 0.02021 0.02153 0.02159 0.02253 0.05383 0.07613 0.14417 0.16000 0.18294 0.21704 0.24843 0.24998 0.24999 0.25000 0.25000 0.25112 0.25913 0.27560 0.32134 0.32243 0.33257 0.35338 0.35465 0.42875 0.46566 0.49351 0.49526 0.51949 0.54399 RFO step: Lambda=-3.59980984D-06. 1 2 3 0.00186363 0.00000401 0.00000000 0.00000575 0.00000459 0.00000459 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.57774 3.37841 3.40795 3.40795 2.58190 2.53664 2.58190 2.53664 2.83222 2.07259 2.07259 2.68418 2.68418 2.05369 2.05369 2.16523 2.05892 2.05892 1.90641 1.84246 1.84246 1.94592 1.94592 1.97365 2.13581 2.13581 2.01154 2.04448 2.09767 2.14103 2.04448 2.09767 2.14103 -0.01303 3.11235 3.13898 -0.00077 0.01303 -3.11235 -3.13898 0.00076 -1.56322 2.69047 0.46628 1.56316 -0.46633 -2.69053 0.00853 -3.13496 -3.12685 0.01284 -0.00853 3.13497 3.12685 -0.01284 0.00044 -0.00094 -0.00032 -0.00032 -0.00008 -0.00001 -0.00008 -0.00001 -0.00004 -0.00003 -0.00003 0.00026 0.00026 0.00000 0.00000 0.00010 -0.00005 -0.00005 -0.00009 -0.00001 -0.00001 0.00010 0.00010 -0.00010 0.00007 0.00007 -0.00014 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00005 -0.00005 0.00005 0.00006 -0.00005 0.00005 -0.00005 -0.00005 -0.00004 -0.00006 0.00005 0.00006 0.00004 0.00004 -0.00006 0.00007 -0.00004 -0.00004 0.00006 -0.00007 0.00004 0.00173 -0.00014 0.00074 0.00074 0.00022 -0.00044 0.00022 -0.00044 -0.00078 0.00001 0.00001 -0.00016 -0.00016 0.00014 0.00014 -0.00045 0.00022 0.00022 -0.00110 -0.00073 -0.00073 0.00067 0.00067 0.00099 0.00010 0.00010 -0.00020 -0.00001 -0.00017 0.00018 -0.00002 -0.00017 0.00018 -0.00027 -0.00054 0.00025 0.00015 0.00027 0.00054 -0.00025 -0.00015 0.00013 0.00130 -0.00105 -0.00012 0.00105 -0.00130 -0.00007 0.00004 -0.00015 -0.00004 0.00007 -0.00004 0.00015 0.00004 0.00206 -0.00369 -0.00141 -0.00141 -0.00012 0.00002 -0.00012 0.00003 -0.00029 -0.00013 -0.00013 0.00077 0.00077 0.00006 0.00006 0.00008 0.00001 0.00001 -0.00089 -0.00027 -0.00027 0.00099 0.00099 -0.00073 0.00028 0.00028 -0.00057 0.00011 -0.00029 0.00017 0.00011 -0.00029 0.00017 -0.00360 0.00325 -0.00189 0.00225 0.00360 -0.00325 0.00188 -0.00225 -0.00320 -0.00290 -0.00350 0.00322 0.00352 0.00292 0.00163 -0.00263 0.00321 -0.00105 -0.00162 0.00263 -0.00320 0.00105 0.00378 -0.00383 -0.00067 -0.00067 0.00010 -0.00042 0.00010 -0.00041 -0.00107 -0.00012 -0.00012 0.00061 0.00061 0.00021 0.00021 -0.00038 0.00023 0.00023 -0.00199 -0.00100 -0.00101 0.00165 0.00165 0.00024 0.00038 0.00038 -0.00077 0.00009 -0.00046 0.00035 0.00009 -0.00046 0.00035 -0.00388 0.00271 -0.00163 0.00240 0.00387 -0.00271 0.00163 -0.00240 -0.00308 -0.00159 -0.00456 0.00310 0.00458 0.00162 0.00156 -0.00259 0.00306 -0.00109 -0.00155 0.00259 -0.00306 0.00109 3.58153 3.37458 3.40728 3.40728 2.58201 2.53623 2.58201 2.53623 2.83115 2.07247 2.07247 2.68479 2.68479 2.05390 2.05390 2.16485 2.05915 2.05915 1.90443 1.84146 1.84146 1.94757 1.94757 1.97389 2.13619 2.13619 2.01077 2.04457 2.09721 2.14138 2.04457 2.09721 2.14138 -0.01690 3.11506 3.13735 0.00164 0.01690 -3.11506 -3.13735 -0.00163 -1.56629 2.68888 0.46172 1.56626 -0.46175 -2.68891 0.01009 -3.13756 -3.12379 0.01175 -0.01009 3.13756 3.12379 -0.01175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000939 0.000169 0.005813 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.308130e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 6 7 8 8 9 9 8 9 10 11 7 10 7 11 8 12 13 10 11 1.8933 1.7878 1.8034 1.8034 1.3663 1.3423 1.3663 1.3423 1.4987 1.0968 1.0968 1.4204 1.4204 -DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 7 5 5 6 1 1 1 7 7 12 2 2 10 3 3 5 4 4 6 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 11 6 8 8 7 12 13 12 13 13 10 11 11 5 9 9 6 9 9 117.6679 117.6679 124.0588 117.9675 117.9675 109.2293 105.5652 105.5653 111.4932 111.4931 113.0815 122.3729 122.3731 115.253 117.1402 120.1877 122.6721 117.1402 120.1877 122.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 10 10 7 7 11 11 7 7 5 5 5 6 6 6 2 2 11 11 2 2 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 7 7 10 10 7 7 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 6 8 3 9 5 8 4 9 1 12 13 1 12 13 3 5 3 5 4 6 4 -0.7463 178.3244 179.8503 -0.044 0.7464 -178.3243 -179.8502 0.0437 -89.5657 154.1527 26.7159 89.5626 -26.719 -154.1558 0.4887 -179.6202 -179.1554 0.7357 -0.4889 179.6203 179.1552 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 229.87889999999993 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 6.684079 0.000000 5.809577 3.149560 0.000000 5.809443 3.149527 5.400604 0.000000 3.411115 3.974794 2.627780 4.470400 0.000000 3.411013 3.974785 4.470402 2.627782 2.421813 0.000000 2.665401 4.427577 3.894811 3.894818 1.370520 1.370528 0.000000 1.780863 5.927757 5.083570 5.083573 2.460819 2.460820 1.500372 0.000000 5.075931 1.686998 2.701164 2.701162 2.423113 2.423114 2.740609 4.240863 0.000000 4.548962 2.710390 1.703561 3.984299 1.356140 2.767028 2.331109 3.698643 1.412145 0.000000 4.548878 2.710387 3.984308 1.703562 2.767025 1.356130 2.331106 3.698636 1.412155 2.402056 0.000000 2.377521 6.426170 5.959514 5.072546 3.351847 2.616660 2.171356 1.113393 4.767299 4.469143 3.952340 0.000000 2.377521 6.426177 5.072500 5.959559 2.616625 3.351884 2.171357 1.113394 4.767303 3.952328 4.469163 1.811942 0.000000 0.7999334 0.4401201 0.2988469 -14.05222 -10.04156 -10.04154 -10.02214 -10.01769 -9.97281 -9.23638 -9.22875 -9.22872 -9.18559 -7.06208 -7.05435 -7.05435 -7.04827 -7.04693 -7.04106 -7.04106 -7.03917 -7.03917 -7.01168 -6.99729 -6.99680 -0.97129 -0.89837 -0.88723 -0.83543 -0.81633 -0.81041 -0.73153 -0.66453 -0.61824 -0.59131 -0.54961 -0.49533 -0.46575 -0.45713 -0.44313 -0.42635 -0.40619 -0.40560 -0.38330 -0.35780 -0.33222 -0.32706 -0.31544 -0.30093 -0.29754 -0.28843 -0.27134 -0.26347 -0.25975 -0.24406 -0.11308 -0.11253 -0.04346 -0.00552 0.01555 0.02057 0.03836 0.10267 0.13499 0.13571 0.14757 0.17617 0.18568 0.21434 0.21871 0.24835 0.25808 0.29110 0.29861 0.31271 0.31559 0.31698 0.34273 0.34487 0.36097 0.36416 0.38084 0.42180 0.45257 0.46002 0.50654 0.51088 0.53429 0.53994 0.58805 0.59396 0.61368 0.61536 0.63506 0.65248 0.67384 0.67399 0.69458 0.69934 0.70606 0.72062 0.72647 0.77914 0.80338 0.80897 0.86494 0.88959 0.94812 0.97790 0.98388 1.05530 1.06990 1.12490 1.16299 1.22689 1.36668 1.39254 5.80490 5.80577 5.83862 5.83979 5.85787 5.86168 5.86872 5.88150 5.88933 5.89337 5.90023 5.92882 8.64105 8.72825 8.89482 8.94217 22.27022 22.40490 22.48505 22.57341 22.61938 31.46462 31.48767 217.52190 217.63100 217.82416 217.87283 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75504 -100.74764 -100.74764 -100.70521 -14.05222 -14.05222 -10.04156 -10.04154 -10.02214 -10.01769 -9.97281 -9.23638 -9.22875 -9.22872 -9.18559 -7.06208 -7.05435 -7.05435 -7.04827 -7.04693 -7.04106 -7.04106 -7.03917 -7.03917 -7.01168 -6.99729 -6.99680 -0.97129 -0.89837 -0.88723 -0.83543 -0.81633 -0.81041 -0.73153 -0.66453 -0.61824 -0.59131 -0.54961 -0.49533 -0.46575 -0.45713 -0.44313 -0.42635 -0.40619 -0.40560 -0.38330 -0.35780 -0.33222 -0.32706 -0.31544 -0.30093 -0.29754 -0.28843 -0.27134 -0.26347 -0.25975 -0.24406 -0.11308 -0.11253 -0.04346 -0.00552 0.01555 0.02057 0.03836 0.10267 0.13499 0.13571 0.14757 0.17617 0.18568 0.21434 0.21871 0.24835 0.25808 0.29110 0.29861 0.31271 0.31559 0.31698 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-0.77908 1.27669 -1.03735 -0.60903 0.04824 0.46921 -0.12052 -0.32092 -0.31633 0.69845 -1.61945 -0.09878 0.14624 1.03549 -0.42664 -0.02830 -0.37542 -0.13674 -0.02194 0.53025 0.00678 -0.06390 -0.33938 -0.38963 0.01996 0.49799 -0.00712 -0.07325 0.08111 0.00479 0.19120 0.12755 0.17963 -0.25826 0.13616 0.24588 -0.15127 -0.41564 -0.11502 -0.50661 1.05207 0.22378 0.24450 0.67097 -1.24656 0.88539 -0.34474 0.84448 0.18507 -2.19118 -0.39990 -0.14053 1.07870 0.15283 0.19279 0.01333 -0.00080 -0.04137 -0.01485 -0.00597 -0.00851 0.00813 0.00571 0.21052 0.02802 -0.06101 0.00770 -0.07132 -0.06693 0.00101 0.06635 -0.06482 -0.04728 -0.00404 -0.12794 0.00961 -0.00091 0.02290 -0.01245 -0.01452 -0.00054 0.01361 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74383 1.22404 0.97388 1.01199 1.08682 0.91952 1.79866 1.80368 1.78594 0.22791 0.22726 0.22851 0.86831 0.93553 0.71221 0.89003 0.95847 0.58154 0.74384 1.22401 0.97487 1.00897 1.09868 0.91053 1.78276 1.80454 1.80133 0.22820 0.22618 0.22720 0.67811 0.95783 0.90807 0.49243 0.90338 0.91266 0.74384 1.22400 0.97495 1.00898 1.10137 0.90250 1.79991 1.78717 1.80128 0.22661 0.22781 0.22723 0.89783 0.73421 0.90680 0.82526 0.58140 0.92099 0.74384 1.22400 0.97495 1.00898 1.10137 0.90250 1.79992 1.78717 1.80128 0.22661 0.22781 0.22723 0.89787 0.73417 0.90680 0.82533 0.58133 0.92099 1.15976 0.83028 0.89188 0.73008 0.96910 1.10217 0.85624 -0.03535 0.16502 0.26474 1.15976 0.83028 0.89188 0.73008 0.96915 1.10213 0.85625 -0.03528 0.16494 0.26474 1.17447 0.81415 0.78321 0.32698 0.92140 0.83810 0.77121 -0.11709 0.18129 0.22408 1.17428 0.81412 0.72416 0.86073 0.85489 1.00404 0.80345 0.10798 0.29521 0.08604 1.17427 0.81400 0.75028 0.52813 0.83075 0.93436 0.87038 -0.01820 -0.06548 0.23883 1.17433 0.81404 0.76429 0.51251 0.89797 0.86564 0.82501 0.06988 0.03695 0.21893 1.17433 0.81404 0.76429 0.51250 0.89799 0.86563 0.82501 0.06991 0.03692 0.21893 0.50020 0.21331 0.50020 0.21331 -1.2143 0.0000 1.3986 1.8522 -89.9746 -94.6771 -88.1196 0.0011 5.3300 0.0006 0.9492 -3.7533 2.8042 0.0011 5.3300 0.0006 29.7457 0.0027 28.1508 4.4822 0.0044 26.1528 17.7328 0.0018 7.9751 0.0020 -2592.8525 -1349.8369 -202.4420 -0.0356 91.1567 -0.0372 0.0123 27.4913 0.0115 -647.5957 -449.3686 -263.8209 0.0093 15.0176 -0.0132 0 0 0 0 0 0 0 0 0 0 0 0 0 229.87889999999993 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 6.855752 0.000000 5.934637 3.284841 0.000000 5.934594 3.284844 5.600166 0.000000 3.500494 4.073436 2.694942 4.558290 0.000000 3.500462 4.073437 4.558289 2.694942 2.413373 0.000000 2.774839 4.531344 3.969936 3.969937 1.366284 1.366285 0.000000 1.893260 6.029638 5.142067 5.142068 2.456338 2.456339 1.498744 0.000000 5.158652 1.787780 2.801060 2.801061 2.424451 2.424451 2.743579 4.241991 0.000000 4.618453 2.816562 1.803409 4.085177 1.342334 2.755399 2.317719 3.682515 1.420407 0.000000 4.618427 2.816564 4.085177 1.803410 2.755399 1.342333 2.317719 3.682515 1.420408 2.399284 0.000000 2.429345 6.520734 6.023312 5.102157 3.342533 2.599243 2.157236 1.096770 4.761411 4.449356 3.925060 0.000000 2.429346 6.520730 5.102139 6.023322 2.599228 3.342540 2.157234 1.096770 4.761407 3.925048 4.449361 1.830022 0.000000 0.7487408 0.4234887 0.2856701 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= 138 138 138 138 138 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 3741 NPrTT= 17624 LenC2= 3172 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 137 137 137 137 137 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2140.57448732012 -2140.51261030282 0.061877017294 -2140.66699008824 -0.154379785418 -2140.65244389207 0.014546196170 -2140.69437105156 -0.041927159487 -2140.70220260171 -0.007831550154 -2140.70252975694 -0.000327155225 -2140.70254976862 -0.000020011679 -2140.70255260461 -0.000002835997 -2140.70257702991 -0.000024425300 -2140.70257730648 -0.000000276569 -2140.70257712398 0.000000182499 -2140.70257735149 -0.000000227508 -2140.70257735761 -0.000000006120 -2140.70257735773 -0.000000000119 -2140.70257735778 -0.000000000052 -2140.70257735776 0.000000000017 -2140.70257736 17 2.134941595973e+03 -6.977224485180e+03 1.749142648457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255010. IVT= 84276 IEndB= 84276 NGot= 402653184 MDV= 344986363 LenX= 344986363 LenY= 344964606 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77734206e-01 1.64939932e-05 5.50250933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 7 7 6 6 6 6 6 1 1 0.021931091 -0.000002115 -0.035847013 -0.054892731 -0.000004361 -0.009373760 -0.019012507 0.042111407 -0.002776159 -0.019003554 -0.042116248 -0.002773834 0.000399403 -0.003035895 -0.000710754 0.000403733 0.003038412 -0.000709589 -0.013359996 -0.000003380 0.006553486 -0.007159308 0.000004605 0.041073377 0.038787343 0.000000679 0.006308892 0.031296703 -0.032153745 0.004769515 0.031285097 0.032163493 0.004766436 -0.005337688 0.005834792 -0.005640903 -0.005337588 -0.005837644 -0.005639695 0.054892731 0.020839292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2140.72033789887 -2140.72038801824 -0.000050119368 -2140.72038387956 0.000004138681 -2140.72038951353 -0.000005633972 -2140.72045800242 -0.000068488891 -2140.72045817404 -0.000000171618 -2140.72045800880 0.000000165234 -2140.72045831363 -0.000000304822 -2140.72045832827 -0.000000014646 -2140.72045832863 -0.000000000357 -2140.72045832872 -0.000000000095 -2140.72045832869 0.000000000032 -2140.72045832871 -0.000000000015 -2140.72045833 13 2.134306204442e+03 -6.930924714176e+03 1.726378096080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255010. IVT= 84276 IEndB= 84276 NGot= 402653184 MDV= 344986363 LenX= 344986363 LenY= 344964606 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.754841 -100.743972 -100.743972 -100.706076 -14.064755 -14.064752 -10.054360 -10.054346 -10.034568 -10.033516 -9.982427 -9.233471 -9.222789 -9.222764 -9.184432 -7.060034 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-0.00050 0.02821 -0.00987 -0.01410 0.00048 0.01405 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74385 1.22401 0.97425 1.01212 1.08760 0.92741 1.79778 1.80357 1.78553 0.22833 0.22755 0.22907 0.85291 0.93080 0.70000 0.90032 0.97333 0.62887 0.74386 1.22396 0.97533 1.00913 1.10265 0.91449 1.78083 1.80441 1.80148 0.22889 0.22650 0.22746 0.64619 0.95237 0.90660 0.53043 0.92613 0.92853 0.74387 1.22396 0.97530 1.00929 1.10232 0.90895 1.79980 1.78540 1.80157 0.22704 0.22849 0.22753 0.89117 0.70463 0.90664 0.85839 0.60777 0.94187 0.74387 1.22396 0.97530 1.00929 1.10232 0.90895 1.79980 1.78540 1.80157 0.22704 0.22849 0.22753 0.89122 0.70458 0.90664 0.85845 0.60771 0.94187 1.15974 0.83030 0.89210 0.72326 0.97809 1.10155 0.85816 -0.04276 0.16071 0.26122 1.15974 0.83030 0.89210 0.72326 0.97813 1.10151 0.85817 -0.04269 0.16063 0.26122 1.17445 0.81417 0.78504 0.31127 0.92411 0.83669 0.77643 -0.11500 0.17709 0.21763 1.17438 0.81408 0.72924 0.86076 0.84499 1.01113 0.76154 0.10530 0.27483 0.11014 1.17441 0.81401 0.74529 0.58287 0.79906 0.91579 0.84958 -0.01346 -0.11982 0.23341 1.17443 0.81406 0.75824 0.56373 0.88733 0.83966 0.80949 0.06768 0.03287 0.21420 1.17443 0.81406 0.75824 0.56373 0.88734 0.83965 0.80949 0.06770 0.03285 0.21420 0.50529 0.20366 0.50529 0.20366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl N N C C C C C H H -0.027301 0.070753 0.056012 0.056012 0.077625 0.077627 0.098118 -0.686399 0.018842 -0.161695 -0.161694 0.291049 0.291050 0.00000 -2.91665961e-01 1.36558333e-05 6.47047657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7413 0.0000 1.6446 1.8040 -91.4020 -95.6647 -88.4341 0.0007 5.7813 0.0008 0.4316 -3.8311 3.3995 0.0007 5.7813 0.0008 28.3633 0.0007 30.0487 7.4287 0.0020 27.4344 18.9777 0.0014 8.7731 0.0022 -2691.0809 -1433.2549 -215.4004 -0.0487 98.5570 -0.0470 0.0238 30.1754 0.0235 -678.7897 -466.0987 -281.3641 0.0132 16.7991 -0.0154 0 -2140.7204583 2.878E-9 3.383E-4 0.3208666,-2.8483185,2.5274519,0.0005499,4.298265,0.0005769 C01 [X(C5H2Cl4N2)] -0.291666 0.0000137 0.6470477 @ 0.000188642 0.000000046 -0.000392341 0.000921678 0.000000089 0.000179151 0.000122055 -0.000291763 0.000067415 0.000122128 0.000291825 0.000067303 0.000040523 -0.000048366 0.000211230 0.000040871 0.000048496 0.000211198 -0.000068736 -0.000000159 -0.000429713 -0.000371118 0.000000017 0.000561163 -0.001373982 -0.000000157 -0.000185757 0.000130532 0.000463538 -0.000149367 0.000130161 -0.000463541 -0.000148900 0.000058591 0.000062201 0.000004274 0.000058655 -0.000062228 0.000004345 229.87889999999993 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000233300 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H2Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.87889999999993 0 1 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27692.inp" -scrdir="/scratch/" chk=000233300-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233300 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 0 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 (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| 0.001377 0.000340 0.005775 0.002029 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.283656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.5199916557 146 320 146 57 57 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 229.87889999999993 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 6.855753 0.000000 5.934636 3.284841 0.000000 5.934593 3.284844 5.600165 0.000000 3.500494 4.073437 2.694942 4.558289 0.000000 3.500462 4.073437 4.558289 2.694942 2.413373 0.000000 2.774840 4.531343 3.969935 3.969936 1.366284 1.366285 0.000000 1.893260 6.029638 5.142067 5.142067 2.456337 2.456338 1.498744 0.000000 5.158652 1.787780 2.801060 2.801060 2.424451 2.424451 2.743578 4.241990 0.000000 4.618452 2.816562 1.803409 4.085177 1.342334 2.755399 2.317719 3.682514 1.420408 0.000000 4.618427 2.816564 4.085177 1.803409 2.755400 1.342334 2.317719 3.682515 1.420408 2.399284 0.000000 2.429345 6.520734 6.023311 5.102157 3.342532 2.599243 2.157237 1.096769 4.761411 4.449356 3.925060 0.000000 2.429346 6.520730 5.102139 6.023321 2.599227 3.342540 2.157234 1.096769 4.761407 3.925047 4.449361 1.830022 0.000000 C5H2Cl4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 229.87889999999993 AuxInfo=1/0/N:8,7,9,10,11,1,2,3,4,5,6/E:(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13ClClClClN2N2C3CC3C3C3HH/rB:;;;;;s5s6;s1s7;s2;s3s5s9;s4s6s9;s8;s8;/rC:;;;;;;;;;;;;; 0.7487410 0.4234888 0.2856702 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= 3741 NPrTT= 17624 LenC2= 3172 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 135 136 137 137 137 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2140.60093201319 -2140.49863356385 0.102298449342 -2140.68863180133 -0.189998237475 -2140.66926271822 0.019369083104 -2140.71024168258 -0.040978964358 -2140.72001656406 -0.009774881480 -2140.72037798215 -0.000361418091 -2140.72040395284 -0.000025970684 -2140.72040712433 -0.000003171498 -2140.72046653717 -0.000059412835 -2140.72046665791 -0.000000120742 -2140.72046641807 0.000000239843 -2140.72046682612 -0.000000408057 -2140.72046684642 -0.000000020295 -2140.72046684758 -0.000000001157 -2140.72046684762 -0.000000000047 -2140.72046684762 0.000000000006 -2140.72046685 17 2.134306164343e+03 -6.930924647366e+03 1.726378024519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255242. IVT= 84508 IEndB= 84508 NGot= 402653184 MDV= 344986131 LenX= 344986131 LenY= 344964374 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= 10731 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59175056. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.21D-14 2.38D-09 XBig12= 3.28D+02 9.83D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.21D-14 2.38D-09 XBig12= 1.09D+02 1.91D+00. 39 vectors produced by pass 2 Test12= 1.21D-14 2.38D-09 XBig12= 9.79D-01 1.92D-01. 39 vectors produced by pass 3 Test12= 1.21D-14 2.38D-09 XBig12= 2.65D-03 6.31D-03. 39 vectors produced by pass 4 Test12= 1.21D-14 2.38D-09 XBig12= 2.16D-06 2.41D-04. 15 vectors produced by pass 5 Test12= 1.21D-14 2.38D-09 XBig12= 6.53D-10 3.46D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 2.38D-09 XBig12= 1.72D-13 6.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.429 0.000 121.892 -5.346 0.000 55.101 286.198 0.000 247.820 -18.192 -0.001 93.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.200S 2017-12-19T20:00:11.000+01:00 -100.75484 -100.74397 -100.74397 -100.70608 -14.06475 -14.06475 -10.05436 -10.05435 -10.03457 -10.03352 -9.98243 -9.23347 -9.22279 -9.22276 -9.18443 -7.06003 -7.04903 -7.04903 -7.04547 -7.04429 -7.03517 -7.03517 -7.03359 -7.03359 -7.01094 -6.99639 -6.99593 -0.98275 -0.89710 -0.86181 -0.81184 -0.80451 -0.78991 -0.73909 -0.67734 -0.62650 -0.60375 -0.55150 -0.49200 -0.46211 -0.45507 -0.43695 -0.42185 -0.41126 -0.39824 -0.37725 -0.35148 -0.32720 -0.31931 -0.31126 -0.30813 -0.29521 -0.29424 -0.27524 -0.26722 -0.26695 -0.25543 -0.12993 -0.12102 -0.08962 -0.03797 -0.02816 -0.02693 0.02761 0.09685 0.12848 0.13815 0.13942 0.17097 0.18589 0.21345 0.21740 0.24836 0.25528 0.27864 0.30255 0.30749 0.31340 0.31471 0.33523 0.33781 0.35823 0.36332 0.38165 0.41411 0.45563 0.45645 0.50211 0.50919 0.53178 0.54234 0.59167 0.59393 0.60575 0.61719 0.63671 0.64666 0.66759 0.67263 0.68945 0.69851 0.70398 0.71586 0.72544 0.77751 0.79603 0.79798 0.85782 0.87826 0.93868 0.96128 0.97701 1.04305 1.08729 1.11713 1.15054 1.20480 1.35662 1.37946 5.80229 5.80977 5.83931 5.84270 5.85731 5.86591 5.87211 5.88050 5.88841 5.88949 5.90472 5.92902 8.61504 8.69191 8.84989 8.88978 22.25884 22.38890 22.46785 22.56486 22.60226 31.45178 31.47471 217.48665 217.58226 217.76476 217.80490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl N N C C C C C H H -0.027307 0.070748 0.056016 0.056017 0.077629 0.077631 0.098097 -0.686379 0.018843 -0.161694 -0.161693 0.291046 0.291046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl N N C C C C C -0.027307 0.070748 0.056016 0.056017 0.077629 0.077631 0.098097 -0.104287 0.018843 -0.161694 -0.161693 0.00000 3.14876261e-01 -1.44320289e-05 6.36066112e-01 1.48428906e+02 -1.40174571e-04 1.21891634e+02 -5.34588565e+00 -1.97412573e-04 5.51014390e+01 -0.7660 -0.0016 0.0007 0.0034 2.9368 5.9110 36.8763 49.8913 85.1094 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 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 36.8743 49.8779 85.1050 189.4516 190.6487 196.0224 210.6164 244.4434 327.1319 340.6917 405.7992 442.3953 505.5435 575.2229 586.1847 659.6727 691.8839 756.5561 794.6729 886.6700 921.3645 981.6660 1119.2802 1243.5931 1255.4198 1269.7917 1276.9622 1365.0434 1437.8328 1441.6478 1496.9028 3093.2452 3186.5875 11.1538 28.3083 23.3641 21.4798 27.6463 14.4925 17.4822 2.9660 21.4740 15.5193 10.9420 11.0401 5.8496 12.4037 10.7241 9.1694 9.0640 10.9290 10.2145 8.3553 1.6842 12.3522 1.3275 8.7548 8.8387 1.1888 3.9069 5.9422 1.2105 9.6015 12.6259 1.0562 1.1129 0.0089 0.0415 0.0997 0.4542 0.5920 0.3281 0.4569 0.1044 1.3540 1.0613 1.0616 1.2730 0.8808 2.4181 2.1711 2.3510 2.5564 3.6856 3.8005 3.8702 0.8424 7.0133 0.9798 7.9773 8.2076 1.1293 3.7535 6.5237 1.4744 11.7573 16.6687 5.9544 6.6583 1.2068 0.3891 0.7935 0.1574 0.1602 0.0047 0.8540 4.8470 0.1324 0.2607 4.6854 34.6333 3.3847 0.0435 16.6682 22.6367 10.5960 107.6616 2.0229 2.9236 9.8055 35.2043 1.7239 166.6586 81.4678 16.8306 32.3376 38.7698 17.3123 288.6757 90.6147 7.3723 0.2190 17 17 17 17 7 7 6 6 6 6 6 1 1 0.00 0.40 0.00 0.00 0.05 0.00 0.17 -0.04 0.09 -0.17 -0.04 -0.09 0.06 -0.15 0.01 -0.06 -0.15 -0.01 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.05 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