Gaussian 09 GINC-KIMIK2070 CBGUSER 000076089 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.96970639999995 0 1 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30004.inp" -scrdir="/scratch/" chk=000076089.chk nprocshared=4 mem=3GB #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 000076089 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 19 19 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 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 6 7 7 8 9 8 9 10 11 10 11 7 12 13 8 9 10 11 1.7229 1.723 1.3434 1.3434 1.3519 1.3518 1.4152 1.0114 1.0112 1.3905 1.3904 1.3855 1.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 12 6 6 8 1 1 7 2 2 7 3 3 5 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 8 9 9 7 10 10 7 11 11 5 8 8 5 9 9 116.3716 119.8793 119.8853 120.2355 120.1272 120.1318 119.741 122.273 119.8211 117.9059 122.2929 119.8088 117.8982 116.6508 119.3126 124.0366 116.6391 119.3143 124.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 12 12 13 13 6 6 9 9 6 6 8 8 1 1 7 7 2 2 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 8 4 9 8 9 8 9 1 10 1 10 2 11 2 11 3 5 3 5 4 5 4 5 -179.9858 -0.001 -179.9619 -0.0206 -179.984 0.016 -0.0213 179.9786 -0.0132 179.9996 179.9869 -0.0004 -0.0411 179.9811 179.9588 -0.019 0.0079 -179.9766 179.9954 0.011 -0.0079 -179.9476 179.9705 0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 3081 NPrTT= 15460 LenC2= 2783 LenP2D= 9577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01491 0.01491 0.01982 0.02224 0.02245 0.02251 0.02273 0.02293 0.02296 0.02316 0.15938 0.16000 0.19015 0.25000 0.25000 0.25000 0.25000 0.25000 0.25055 0.25197 0.29951 0.33265 0.43094 0.43964 0.44422 0.45743 0.45766 0.47455 0.51827 0.52828 0.54015 0.55896 0.56446 RFO step: Lambda=-4.95873919D-05 EMin= 1.49071256D-02 1 2 3 0.00214658 0.00000700 0.00000000 0.00000468 0.00000330 0.00000330 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.41330 3.41331 2.62457 2.62457 2.52997 2.52996 2.58695 1.92474 1.92476 2.70750 2.70750 2.65240 2.65241 2.04955 2.09391 2.09391 2.09537 2.12475 2.12477 2.03366 2.08531 2.12611 2.07177 2.08530 2.12610 2.07178 2.03202 2.08135 2.16981 2.03204 2.08135 2.16980 3.14149 -0.00006 3.14137 0.00008 -3.14156 0.00008 -0.00006 3.14158 0.00011 -3.14155 -3.14153 0.00000 0.00008 3.14157 -3.14147 0.00002 0.00000 3.14154 -3.14153 0.00002 0.00014 3.14143 -3.14135 -0.00006 0.00082 0.00082 0.00109 0.00109 -0.00055 -0.00055 0.00141 -0.00019 -0.00020 -0.00078 -0.00078 -0.00238 -0.00238 0.00012 0.00014 0.00014 -0.00027 0.00061 0.00060 -0.00121 -0.00095 -0.00004 0.00098 -0.00095 -0.00004 0.00098 0.00048 -0.00004 -0.00044 0.00047 -0.00004 -0.00043 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00522 0.00522 0.00322 0.00322 -0.00154 -0.00154 -0.00352 0.00034 0.00034 0.00153 0.00154 -0.00118 -0.00118 0.00034 0.00029 0.00028 -0.00058 0.00169 0.00170 -0.00339 -0.00283 0.00117 0.00166 -0.00284 0.00118 0.00166 0.00094 -0.00080 -0.00014 0.00095 -0.00081 -0.00014 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00030 0.00030 0.00036 0.00035 -0.00002 -0.00002 0.00561 -0.00057 -0.00058 -0.00201 -0.00203 -0.00378 -0.00378 0.00046 0.00069 0.00069 -0.00137 0.00152 0.00149 -0.00300 -0.00230 -0.00069 0.00300 -0.00230 -0.00069 0.00299 0.00113 0.00060 -0.00173 0.00111 0.00061 -0.00171 0.00018 0.00006 0.00041 -0.00016 -0.00001 -0.00007 0.00005 -0.00001 -0.00015 -0.00008 -0.00009 -0.00003 -0.00016 -0.00001 -0.00022 -0.00007 -0.00002 0.00010 -0.00009 0.00003 -0.00026 0.00032 -0.00042 0.00017 0.00552 0.00552 0.00358 0.00357 -0.00156 -0.00156 0.00209 -0.00023 -0.00024 -0.00048 -0.00048 -0.00496 -0.00496 0.00079 0.00098 0.00097 -0.00195 0.00320 0.00318 -0.00638 -0.00514 0.00048 0.00466 -0.00514 0.00049 0.00465 0.00208 -0.00020 -0.00187 0.00206 -0.00020 -0.00186 0.00018 0.00006 0.00039 -0.00015 -0.00003 -0.00009 0.00009 0.00003 -0.00013 -0.00009 -0.00008 -0.00004 -0.00011 0.00001 -0.00017 -0.00005 -0.00004 0.00008 -0.00009 0.00003 -0.00028 0.00027 -0.00040 0.00015 3.41883 3.41883 2.62815 2.62815 2.52841 2.52841 2.58904 1.92451 1.92452 2.70703 2.70702 2.64744 2.64744 2.05034 2.09488 2.09488 2.09342 2.12795 2.12795 2.02728 2.08017 2.12658 2.07643 2.08016 2.12659 2.07644 2.03409 2.08115 2.16794 2.03410 2.08115 2.16794 -3.14152 0.00000 -3.14143 -0.00008 -3.14159 -0.00001 0.00003 -3.14158 -0.00002 3.14154 3.14158 -0.00003 -0.00004 3.14158 3.14154 -0.00003 -0.00005 -3.14157 3.14157 0.00005 -0.00014 -3.14148 3.14143 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002379 0.000678 0.006445 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.993439e-05 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 6 7 7 8 9 8 9 10 11 10 11 7 12 13 8 9 10 11 1.8062 1.8062 1.3889 1.3889 1.3388 1.3388 1.369 1.0185 1.0185 1.4327 1.4327 1.4036 1.4036 -DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0014|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0024|-DE/DX = -0.0024 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 10 7 7 12 6 6 8 1 1 7 2 2 7 3 3 5 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 8 9 9 7 10 10 7 11 11 5 8 8 5 9 9 117.4306 119.972 119.972 120.056 121.7394 121.7405 116.5201 119.4795 121.817 118.7036 119.479 121.8165 118.7044 116.426 119.2528 124.3212 116.4275 119.2523 124.3201 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 11 11 10 10 12 12 13 13 6 6 9 9 6 6 8 8 1 1 7 7 2 2 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 8 4 9 8 9 8 9 1 10 1 10 2 11 2 11 3 5 3 5 4 5 4 -180.0057 -0.0032 -180.0126 0.0043 -179.998 0.0046 -0.0035 -180.0009 0.0063 180.0025 180.0039 0.0 0.0045 179.9985 180.007 0.001 -0.0002 -180.0029 180.0037 0.0011 0.0079 -180.0095 180.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.96970639999995 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.459300 0.000000 2.918011 5.793081 0.000000 5.792796 2.917790 4.587400 0.000000 3.978989 3.978977 2.293821 2.293621 0.000000 3.029705 3.030286 4.785856 4.785856 4.210300 0.000000 2.731335 2.731624 3.608165 3.608038 2.795100 1.415200 0.000000 1.722901 4.012512 2.355233 4.071832 2.417452 2.431382 1.390486 0.000000 4.012258 1.722982 4.072055 2.355229 2.417539 2.431394 1.390436 2.405200 0.000000 2.694876 4.450390 1.343433 3.513389 1.351865 3.681497 2.378350 1.385545 2.728772 0.000000 4.450140 2.694787 3.513507 1.343400 1.351833 3.681433 2.378214 2.728585 1.385549 2.297500 0.000000 4.039079 2.596818 5.673019 4.913020 4.795045 1.011370 2.109911 3.342621 2.637202 4.485071 4.010727 0.000000 2.596252 4.039526 4.912953 5.672880 4.794965 1.011233 2.109861 2.637190 3.342527 4.010727 4.484892 1.753700 0.000000 1.2940080 0.6405803 0.4284716 -14.03761 -10.05133 -10.05130 -10.01371 -9.99346 -9.99344 -9.22673 -9.22670 -7.05248 -7.05248 -7.03815 -7.03814 -7.03809 -7.03809 -1.16426 -1.16265 -0.93007 -0.88898 -0.85476 -0.83354 -0.74829 -0.71193 -0.62631 -0.61221 -0.56152 -0.54167 -0.49777 -0.48239 -0.47194 -0.46697 -0.46234 -0.43090 -0.41952 -0.39475 -0.37060 -0.35458 -0.35104 -0.32312 -0.32121 -0.31365 -0.30896 -0.26491 -0.24168 -0.23017 -0.07227 -0.06909 -0.03949 -0.00389 0.04531 0.07132 0.07333 0.09221 0.10290 0.17641 0.19846 0.20739 0.20795 0.22297 0.22344 0.28375 0.28997 0.30388 0.30559 0.32417 0.34767 0.36488 0.37210 0.37656 0.38380 0.40798 0.42565 0.42790 0.45462 0.46551 0.48163 0.50977 0.55506 0.56293 0.60926 0.63298 0.67040 0.67561 0.68527 0.68752 0.70031 0.71201 0.78079 0.83069 0.83221 0.85286 0.88784 0.90920 0.91115 0.95497 0.99655 0.99667 1.01147 1.04383 1.09353 1.11055 1.12350 1.15988 1.33851 1.38537 1.91292 1.96250 5.84046 5.84278 5.86363 5.87310 5.88297 5.88832 8.79259 8.88676 22.18969 22.45528 22.50807 22.59954 22.70300 31.44807 31.47943 52.95670 52.98307 217.69990 217.81662 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74617 -100.74617 -24.30850 -24.30849 -14.04949 -14.03761 -10.05133 -10.05130 -10.01371 -9.99346 -9.99344 -9.22673 -9.22670 -7.05248 -7.05248 -7.03815 -7.03814 -7.03809 -7.03809 -1.16426 -1.16265 -0.93007 -0.88898 -0.85476 -0.83354 -0.74829 -0.71193 -0.62631 -0.61221 -0.56152 -0.54167 -0.49777 -0.48239 -0.47194 -0.46697 -0.46234 -0.43090 -0.41952 -0.39475 -0.37060 -0.35458 -0.35104 -0.32312 -0.32121 -0.31365 -0.30896 -0.26491 -0.24168 -0.23017 -0.07227 -0.06909 -0.03949 -0.00389 0.04531 0.07132 0.07333 0.09221 0.10290 0.17641 0.19846 0.20739 0.20795 0.22297 0.22344 0.28375 0.28997 0.30388 0.30559 0.32417 0.34767 0.36488 0.37210 0.37656 0.38380 0.40798 0.42565 0.42790 0.45462 0.46551 0.48163 0.50977 0.55506 0.56293 0.60926 0.63298 0.67040 0.67561 0.68527 0.68752 0.70031 0.71201 0.78079 0.83069 0.83221 0.85286 0.88784 0.90920 0.91115 0.95497 0.99655 0.99667 1.01147 1.04383 1.09353 1.11055 1.12350 1.15988 1.33851 1.38537 1.91292 1.96250 5.84046 5.84278 5.86363 5.87310 5.88297 5.88832 8.79259 8.88676 22.18969 22.45528 22.50807 22.59954 22.70300 31.44807 31.47943 52.95670 52.98307 217.69990 217.81662 0.37237 0.13820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08766 -0.07724 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.22402 0.97470 1.00946 1.09250 0.92563 1.78654 1.79894 1.80291 0.22802 0.22698 0.22735 0.72424 0.88199 0.92531 0.59205 0.83825 0.95371 0.74383 1.22402 0.97470 1.00946 1.09250 0.92561 1.78653 1.79894 1.80291 0.22802 0.22698 0.22735 0.72413 0.88206 0.92531 0.59195 0.83839 0.95372 1.13097 0.86129 1.02933 0.90524 1.20144 1.34535 1.38651 0.34978 0.43462 0.48860 1.13097 0.86129 1.02932 0.90523 1.20150 1.34531 1.38650 0.34979 0.43460 0.48860 1.15965 0.83045 0.88262 0.72214 0.90629 1.13367 0.92077 -0.14375 0.29599 0.30316 1.15904 0.83141 0.81215 0.76222 1.00634 0.93215 1.20934 0.22330 0.18982 0.55156 1.17437 0.81403 0.76972 0.19712 0.93810 0.84546 0.80220 -0.36587 -0.08475 0.15670 1.17413 0.81404 0.72811 0.71027 0.83690 0.90499 0.93501 -0.04146 0.12091 0.28292 1.17413 0.81404 0.72810 0.71033 0.83689 0.90498 0.93501 -0.04154 0.12100 0.28291 1.17433 0.81414 0.78153 0.17952 0.78524 0.88745 0.85723 0.02449 0.13311 0.16859 1.17433 0.81414 0.78155 0.17948 0.78524 0.88747 0.85723 0.02449 0.13305 0.16859 0.48913 0.18218 0.48919 0.18215 0.0000 5.3717 -0.0004 5.3717 -79.5088 -71.5726 -74.9759 0.0005 0.0003 -0.0032 -4.1563 3.7798 0.3765 0.0005 0.0003 -0.0032 0.0000 -5.9773 0.0089 -0.0026 -5.6072 0.0036 -0.0018 -26.2477 -0.0042 0.0002 -1681.9427 -838.6991 -73.6534 0.0099 0.0191 0.0098 -0.0117 0.0406 0.0104 -426.4744 -292.0707 -176.6009 -0.0030 0.0142 0.0035 0 0 0 0 0 0 0 0 0 0 0 0 0 196.96970639999995 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.603178 0.000000 3.051692 5.940680 0.000000 5.940697 3.051680 4.636475 0.000000 4.080312 4.080307 2.318699 2.318716 0.000000 3.069034 3.069046 4.855374 4.855386 4.219523 0.000000 2.803987 2.803984 3.710558 3.710566 2.850568 1.368955 0.000000 1.806242 4.113048 2.409191 4.135593 2.425176 2.447528 1.432749 0.000000 4.113048 1.806247 4.135571 2.409190 2.425166 2.447539 1.432748 2.436946 0.000000 2.811717 4.552722 1.388863 3.540975 1.338801 3.705352 2.440185 1.403590 2.747072 0.000000 4.552737 2.811720 3.540961 1.388864 1.338799 3.705371 2.440199 2.747093 1.403594 2.288271 0.000000 4.083545 2.605348 5.748435 4.986272 4.809977 1.018530 2.074749 3.367217 2.652901 4.513602 4.041631 0.000000 2.605325 4.083565 4.986259 5.748451 4.809976 1.018537 2.074755 2.652885 3.367231 4.041610 4.513622 1.764649 0.000000 1.2261750 0.6149989 0.4095736 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= 128 128 128 128 128 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 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= 3081 NPrTT= 15460 LenC2= 2771 LenP2D= 9476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.31D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 127 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1420.17656880410 -1420.18435980195 -0.007790997846 -1420.27626104685 -0.091901244897 -1420.27420519694 0.002055849912 -1420.29310205001 -0.018896853072 -1420.29450733985 -0.001405289844 -1420.29463410669 -0.000126766841 -1420.29463866283 -0.000004556134 -1420.29480794863 -0.000169285800 -1420.29480772638 0.000000222251 -1420.29480812458 -0.000000398207 -1420.29480821880 -0.000000094215 -1420.29480823036 -0.000000011568 -1420.29480823159 -0.000000001221 -1420.29480823169 -0.000000000106 -1420.29480823169 0.000000000001 -1420.29480823170 -0.000000000010 -1420.29480823 17 1.416233284766e+03 -4.942906690203e+03 1.315981751598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 402653184 MDV= 366325479 LenX= 366325479 LenY= 366308138 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.94920648e-06 2.11340364e+00 -1.76981012e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 9 9 7 7 6 6 6 6 6 1 1 -0.034071107 0.022580930 -0.000004468 0.034011016 0.022580671 -0.000001026 -0.028679522 -0.019784359 -0.000013851 0.028724490 -0.019790336 0.000023010 -0.000039985 0.006779297 0.000020226 0.000124732 -0.031315789 -0.000010420 -0.000019097 0.072151788 0.000007878 0.005347440 -0.023407608 0.000008029 -0.005295072 -0.023431917 0.000017872 0.038075259 -0.005562084 0.000040312 -0.038069807 -0.005588859 -0.000089836 0.004578863 0.002364590 0.000002220 -0.004687212 0.002423676 0.000000056 0.072151788 0.020361996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1420.30840880744 -1420.30887125657 -0.000462449135 -1420.30875573525 0.000115521322 -1420.30922775100 -0.000472015750 -1420.30925758043 -0.000029829424 -1420.30925842902 -0.000000848591 -1420.30944653962 -0.000188110604 -1420.30944665052 -0.000000110897 -1420.30944660847 0.000000042050 -1420.30944670019 -0.000000091726 -1420.30944670640 -0.000000006211 -1420.30944670706 -0.000000000653 -1420.30944670712 -0.000000000066 -1420.30944670712 0.000000000007 -1420.30944671 14 1.415586967067e+03 -4.909002077531e+03 1.299464426798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 402653184 MDV= 366325479 LenX= 366325479 LenY= 366308138 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= 8515 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.746064 -100.746062 -24.302988 -24.302986 -14.061643 -14.045992 -10.058318 -10.058296 -10.026025 -10.005358 -10.005337 -9.224728 -9.224704 -7.050892 -7.050890 -7.036443 -7.036441 -7.036254 -7.036252 -1.140822 -1.138913 -0.935470 -0.902408 -0.831476 -0.822398 -0.745152 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-0.02603 0.00000 0.01269 -0.03155 0.00001 0.00000 -0.05814 0.00001 -0.04878 -0.02302 0.00000 0.00000 -0.00002 0.00003 0.00557 -0.03845 -0.68823 -0.83684 -0.00257 0.88020 -1.50172 -0.49542 -0.86085 0.00087 -0.54815 0.15738 0.00006 -0.00896 -0.09751 0.00001 -0.00004 -0.16271 0.09074 -0.06641 0.09593 -0.19592 0.00012 -0.31707 0.00007 -0.59287 -0.37948 0.07352 -0.00019 0.02975 -0.07774 0.05467 0.04952 -0.00004 0.00014 -0.00005 0.18129 0.20797 0.16204 1.45145 2.10812 -0.84540 -0.20901 -0.73669 -0.00023 -0.67755 0.00829 -0.10598 0.03445 0.96688 0.50302 -1.07220 -0.02087 0.32201 -0.16623 0.12738 0.04291 0.78121 -0.06544 0.07916 0.00000 0.00001 -0.01985 -0.00216 -0.09179 -0.17947 -0.18170 -0.06773 -0.03143 -0.01768 0.02736 0.00429 0.01024 -0.02084 0.00077 -0.00559 -0.00829 -0.03602 -0.01462 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.22399 0.97499 1.00974 1.09371 0.92981 1.78613 1.79787 1.80304 0.22846 0.22738 0.22758 0.71351 0.86442 0.92413 0.63285 0.84894 0.96735 0.74385 1.22399 0.97499 1.00974 1.09371 0.92981 1.78613 1.79787 1.80304 0.22846 0.22738 0.22758 0.71350 0.86443 0.92412 0.63284 0.84895 0.96735 1.13101 0.86127 1.03080 0.91206 1.19209 1.33210 1.38849 0.36739 0.44189 0.49603 1.13101 0.86127 1.03080 0.91206 1.19209 1.33210 1.38849 0.36739 0.44189 0.49603 1.15961 0.83049 0.88227 0.70158 0.91484 1.13306 0.93082 -0.16456 0.28726 0.30137 1.15902 0.83139 0.81521 0.75095 1.01164 0.94954 1.19868 0.23271 0.17108 0.52596 1.17440 0.81411 0.77075 0.22081 0.91985 0.85704 0.79057 -0.37074 -0.06973 0.16661 1.17428 0.81409 0.72415 0.74661 0.79224 0.88082 0.92518 -0.03223 0.10120 0.28658 1.17428 0.81409 0.72415 0.74661 0.79224 0.88082 0.92518 -0.03223 0.10119 0.28658 1.17438 0.81418 0.77895 0.22709 0.78043 0.87339 0.85279 0.02155 0.12938 0.17182 1.17438 0.81418 0.77895 0.22709 0.78043 0.87338 0.85279 0.02155 0.12938 0.17182 0.48401 0.17992 0.48401 0.17992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl F F N N C C C C C H H 0.002242 0.002238 -0.153125 -0.153124 0.023264 -0.646184 0.726324 -0.412924 -0.412923 0.176039 0.176032 0.336069 0.336071 0.00000 9.93721731e-06 2.25112568e+00 -9.93345698e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 5.7218 -0.0003 5.7218 -81.5873 -70.5388 -75.4057 -0.0002 -0.0004 0.0000 -5.7434 5.3051 0.4382 -0.0002 -0.0004 0.0000 0.0041 -4.5924 0.0014 0.0014 -5.3387 0.0001 0.0011 -27.0493 -0.0009 0.0006 -1765.6079 -870.2365 -74.4342 0.0070 -0.0041 0.0074 0.0003 -0.0058 0.0019 -448.1710 -306.0936 -183.3216 0.0021 -0.0038 0.0028 0 -1420.3094467 9.058E-9 0.001229 -4.270053,3.9442257,0.3258273,-0.0001289,-0.0003059,0.0000228 C01 [X(C5H2Cl2F2N2)] 0.0000099 2.2511257 -0.0000993 @ -0.000586937 0.000626023 0.000002055 0.000586082 0.000625898 -0.000002709 -0.001025519 -0.000414456 0.000002984 0.001022248 -0.000415574 -0.000010496 0.000001262 0.001261745 -0.000006010 -0.000003228 0.001239460 -0.000002956 -0.000001667 0.000115778 0.000001990 0.002635240 -0.003738361 -0.000004982 -0.002631785 -0.003737107 -0.000000397 0.000618898 0.002126615 -0.000007673 -0.000619778 0.002134494 0.000026865 -0.000269721 0.000089412 0.000000734 0.000274907 0.000086073 0.000000595 196.96970639999995 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000076089 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H2Cl2F2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.96970639999995 0 1 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8650.inp" -scrdir="/scratch/" chk=000076089-Freq.chk nprocshared=8 mem=31GB #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 000076089 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 19 19 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 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| 0.003738 0.001229 0.006475 0.002610 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.427203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.6412172365 130 296 130 49 49 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 0 196.96970639999995 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.603178 0.000000 3.051692 5.940680 0.000000 5.940697 3.051680 4.636475 0.000000 4.080312 4.080307 2.318698 2.318717 0.000000 3.069033 3.069047 4.855374 4.855386 4.219523 0.000000 2.803988 2.803984 3.710558 3.710566 2.850568 1.368955 0.000000 1.806242 4.113049 2.409190 4.135593 2.425176 2.447528 1.432750 0.000000 4.113048 1.806246 4.135572 2.409191 2.425167 2.447539 1.432748 2.436947 0.000000 2.811717 4.552722 1.388863 3.540975 1.338802 3.705352 2.440185 1.403589 2.747073 0.000000 4.552738 2.811719 3.540961 1.388864 1.338800 3.705371 2.440199 2.747093 1.403595 2.288271 0.000000 4.083546 2.605348 5.748435 4.986273 4.809978 1.018531 2.074750 3.367217 2.652900 4.513602 4.041631 0.000000 2.605325 4.083566 4.986259 5.748452 4.809977 1.018537 2.074756 2.652885 3.367231 4.041610 4.513623 1.764650 0.000000 C5H2Cl2F2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 196.96970639999995 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,6,5/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:13ClClFFN2NC3C3C3C3C3HH/rB:;;;;;s6;s1s7;s2s7;s3s5s8;s4s5s9;s6;s6;/rC:;;;;;;;;;;;;; 1.2261751 0.6149988 0.4095736 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= 3081 NPrTT= 15460 LenC2= 2771 LenP2D= 9476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.31D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 127 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1420.19548887993 -1420.18995473699 0.005534142937 -1420.28593169185 -0.095976954863 -1420.27095229826 0.014979393588 -1420.30238833252 -0.031436034261 -1420.30908048091 -0.006692148383 -1420.30924586814 -0.000165387230 -1420.30925716393 -0.000011295797 -1420.30925850683 -0.000001342897 -1420.30944653698 -0.000188030154 -1420.30944665483 -0.000000117843 -1420.30944662487 0.000000029952 -1420.30944669921 -0.000000074335 -1420.30944670144 -0.000000002234 -1420.30944670230 -0.000000000856 -1420.30944670233 -0.000000000027 -1420.30944670232 0.000000000006 -1420.30944670 17 1.415586965715e+03 -4.909002043084e+03 1.299464413430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452154. IVT= 71304 IEndB= 71304 NGot= 4160749568 MDV= 4124421395 LenX= 4124421395 LenY= 4124404054 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= 8515 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37385084. 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= 8515 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= 9.45D-15 2.38D-09 XBig12= 2.73D+02 1.11D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.45D-15 2.38D-09 XBig12= 8.03D+01 2.02D+00. 39 vectors produced by pass 2 Test12= 9.45D-15 2.38D-09 XBig12= 6.98D-01 2.21D-01. 39 vectors produced by pass 3 Test12= 9.45D-15 2.38D-09 XBig12= 1.60D-03 6.73D-03. 37 vectors produced by pass 4 Test12= 9.45D-15 2.38D-09 XBig12= 7.77D-07 1.26D-04. 15 vectors produced by pass 5 Test12= 9.45D-15 2.38D-09 XBig12= 3.50D-10 2.92D-06. 2 vectors produced by pass 6 Test12= 9.45D-15 2.38D-09 XBig12= 7.02D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 210 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.286 0.000 103.542 0.001 0.000 33.425 246.193 0.001 234.720 0.000 -0.001 46.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT249.100S Fri Jun 9 10:35:17 2017 -100.74606 -100.74606 -24.30299 -24.30299 -14.06164 -14.04599 -10.05832 -10.05830 -10.02603 -10.00536 -10.00534 -9.22473 -9.22470 -7.05089 -7.05089 -7.03644 -7.03644 -7.03625 -7.03625 -1.14082 -1.13891 -0.93547 -0.90241 -0.83148 -0.82240 -0.74515 -0.71581 -0.62500 -0.61579 -0.56126 -0.54064 -0.49401 -0.48220 -0.46643 -0.46001 -0.45837 -0.41590 -0.40798 -0.39118 -0.36364 -0.35077 -0.34067 -0.32761 -0.32088 -0.31596 -0.30809 -0.27361 -0.24741 -0.23565 -0.07894 -0.07749 -0.07034 -0.04121 0.02974 0.04980 0.05808 0.06412 0.09147 0.16705 0.18962 0.20489 0.21097 0.21214 0.22305 0.28742 0.28996 0.30054 0.30607 0.31856 0.33675 0.35304 0.36227 0.37035 0.38313 0.39620 0.41916 0.43003 0.43673 0.46918 0.47806 0.49085 0.54086 0.56466 0.60262 0.62690 0.66764 0.67491 0.68350 0.68392 0.69817 0.70913 0.77842 0.82582 0.83397 0.85001 0.88389 0.90568 0.90662 0.94969 0.97457 0.98425 1.00175 1.01926 1.08666 1.11008 1.11629 1.15050 1.32653 1.38338 1.90094 1.95098 5.84000 5.84206 5.86399 5.87492 5.87988 5.88575 8.75058 8.84161 22.18281 22.44088 22.49758 22.58053 22.66129 31.43997 31.47001 52.95200 52.98046 217.64627 217.75749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl F F N N C C C C C H H 0.002242 0.002238 -0.153125 -0.153124 0.023264 -0.646185 0.726324 -0.412923 -0.412923 0.176039 0.176032 0.336070 0.336071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F N N C C C C C 0.002242 0.002238 -0.153125 -0.153124 0.023264 0.025956 0.726324 -0.412923 -0.412923 0.176039 0.176032 0.00000 3.04804835e-05 2.25112758e+00 9.95282073e-05 1.24285855e+02 1.57085950e-04 1.03541549e+02 6.01995970e-04 -3.26950899e-04 3.34254417e+01 0.0018 0.0025 0.0030 2.1778 5.0493 11.0813 84.4115 100.6454 185.3900 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 84.4005 100.6415 185.3900 192.7566 224.4603 290.4118 297.2823 307.7408 347.8779 375.0758 386.7294 514.7725 539.2389 552.5183 575.1512 623.3010 626.2415 632.8263 683.9601 724.5369 999.2754 1000.8126 1087.4624 1094.1911 1335.7811 1363.6867 1414.2734 1484.6890 1550.0931 1576.3197 1634.8951 3528.0683 3671.9883 21.4079 9.2708 22.7757 8.4870 16.4656 21.9434 10.4747 4.9075 7.3086 15.9289 9.8731 1.0749 1.2232 13.4229 10.1062 11.6427 11.7070 5.7746 9.2003 12.1870 12.1401 9.6921 9.0493 1.6850 12.2697 6.9798 12.0334 6.4403 9.4136 3.1940 1.6245 1.0452 1.1047 0.0898 0.0553 0.4612 0.1858 0.4888 1.0904 0.5454 0.2738 0.5211 1.3203 0.8700 0.1678 0.2096 2.4143 1.9697 2.6650 2.7051 1.3625 2.5358 3.7694 7.1424 5.7197 6.3051 1.1886 12.8990 7.6476 14.1809 8.3643 13.3267 4.6759 2.5583 7.6653 8.7759 0.0000 1.4092 0.8468 0.8129 0.6223 0.1624 3.4751 3.9907 0.0000 3.4218 0.6349 0.0004 290.4513 0.0764 3.1990 1.4256 0.0000 2.1351 74.7786 20.3055 155.1703 5.4458 0.0019 98.5266 64.2885 226.9127 105.3079 0.0228 56.1459 86.8772 403.0063 94.9534 59.1749 17 17 9 9 7 7 6 6 6 6 6 1 1 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 0.61 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.48 0.00 0.00 -0.26 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.52 0.00 0.00 -0.52 -0.30 0.39 0.00 0.30 0.39 0.00 -0.01 -0.26 0.00 0.01 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.01 -0.17 0.00 -0.01 -0.17 0.00 0.04 -0.18 0.00 -0.04 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 -0.23 0.00 0.00 0.29 0.00 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.47 0.00 0.00 0.47 0.05 -0.32 0.00 0.05 0.32 0.00 0.14 0.39 0.00 0.14 -0.39 0.00 0.06 0.00 0.00 -0.29 0.00 0.00 -0.15 0.00 0.00 -0.12 0.09 0.00 -0.12 -0.09 0.00 -0.03 0.11 0.00 -0.03 -0.11 0.00 -0.35 -0.10 0.00 -0.35 0.10 0.00 -0.33 -0.13 0.00 0.33 -0.13 0.00 0.28 0.47 0.00 -0.28 0.47 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.15 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