Gaussian 09 GINC-KIMIK2029 CBGUSER 000070959 EM64L-G09RevD.01 8-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 208.42929999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11254.inp" -scrdir="/scratch/" chk=000070959.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070959 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 2 0 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 6 6 7 8 9 9 10 10 7 8 11 5 6 7 8 9 10 11 12 11 13 1.7327 1.7328 1.7212 1.2372 1.3797 1.395 1.3948 1.3949 1.3948 1.3948 1.0881 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 3 3 9 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 8 8 6 9 9 6 10 10 11 12 12 11 13 13 9 10 10 113.4159 119.9974 120.0006 120.002 122.4569 117.5498 119.9933 122.4495 117.55 120.0006 120.0053 120.1891 119.8056 120.0036 120.1995 119.7968 120.0045 120.0003 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 12 12 8 8 13 13 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 1 9 1 9 2 10 2 10 11 12 11 12 11 13 11 13 3 10 3 10 3 9 3 9 -89.9983 90.0428 0.0442 -179.9585 -179.9969 0.0004 -0.0832 179.9589 179.9579 0.0 179.9876 0.0099 -0.0099 -179.9876 -179.9509 0.0262 0.009 179.9861 -179.9868 0.0189 -0.009 179.9967 179.9872 -0.0185 0.0101 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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= 3403 NPrTT= 16524 LenC2= 3009 LenP2D= 10037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.22D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.01156 0.02127 0.02145 0.02153 0.02164 0.02171 0.02208 0.02315 0.02444 0.14164 0.15624 0.16018 0.19341 0.23328 0.23622 0.25016 0.25098 0.26907 0.28280 0.31285 0.32989 0.34748 0.35036 0.35649 0.39604 0.43524 0.45459 0.46455 0.52250 0.53608 0.61217 1.11156 RFO step: Lambda=-3.02355997D-07. 1 2 3 0.00081496 0.00000273 0.00000000 0.00000317 0.00000242 0.00000242 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 D25 D26 3.42010 3.41783 3.41331 2.40859 2.78735 2.69692 2.69965 2.65727 2.65335 2.66325 2.06505 2.66281 2.06353 2.03803 2.24942 1.99464 2.03912 2.13216 2.02095 2.13008 2.09963 2.04294 2.14062 2.06449 2.10584 2.11286 2.05527 2.11084 2.11708 2.07285 2.07354 2.13679 0.00241 -3.13929 -0.00012 3.14147 3.14158 -0.00002 -0.00031 3.14141 3.14119 -0.00027 -3.14134 0.00023 0.00026 -3.14135 -3.14117 0.00054 0.00030 -3.14118 3.14143 -0.00024 -0.00014 3.14137 3.14149 -0.00003 -0.00022 3.14145 0.00002 -0.00001 -0.00001 0.00054 0.00000 0.00005 0.00000 0.00003 0.00005 0.00006 0.00001 0.00004 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00005 0.00042 -0.00015 0.00017 0.00008 0.00006 0.00008 0.00019 0.00003 0.00014 0.00004 0.00018 -0.00006 0.00005 -0.00001 0.00007 -0.00002 -0.00005 -0.00003 -0.00001 0.00005 0.00009 -0.00002 -0.00007 0.00002 0.00007 -0.00009 0.00006 0.00004 -0.00010 0.00335 0.00179 -0.00221 -0.00193 -0.00062 -0.00034 0.00172 0.00160 0.00036 0.00023 0.00042 0.00053 0.00016 0.00027 -0.00006 0.00001 0.00006 0.00013 0.00027 0.00016 0.00016 0.00005 -0.00038 -0.00027 -0.00045 -0.00034 0.00001 -0.00004 0.00000 0.00029 -0.00008 -0.00003 -0.00005 -0.00003 -0.00001 -0.00005 -0.00002 -0.00004 -0.00003 -0.00012 0.00014 -0.00013 -0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00005 -0.00001 -0.00008 0.00011 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00006 0.00221 0.00158 -0.00001 -0.00105 0.00063 -0.00041 0.00086 0.00036 0.00031 -0.00019 -0.00032 -0.00059 0.00066 0.00039 0.00002 -0.00015 0.00050 0.00034 -0.00056 -0.00033 -0.00029 -0.00006 -0.00001 -0.00024 0.00016 -0.00007 0.00004 0.00001 -0.00004 0.00071 -0.00024 0.00013 0.00003 0.00004 0.00007 0.00015 0.00002 0.00010 0.00001 0.00006 0.00009 -0.00007 -0.00002 0.00003 -0.00004 0.00001 -0.00006 0.00003 0.00003 0.00001 0.00009 -0.00009 0.00001 0.00010 -0.00011 0.00001 0.00002 -0.00004 0.00556 0.00337 -0.00222 -0.00299 0.00001 -0.00076 0.00258 0.00195 0.00067 0.00005 0.00010 -0.00006 0.00082 0.00066 -0.00004 -0.00014 0.00056 0.00047 -0.00029 -0.00017 -0.00013 -0.00001 -0.00038 -0.00050 -0.00029 -0.00041 3.42014 3.41784 3.41327 2.40930 2.78711 2.69705 2.69968 2.65731 2.65342 2.66340 2.06507 2.66291 2.06354 2.03809 2.24951 1.99457 2.03910 2.13219 2.02090 2.13010 2.09957 2.04297 2.14065 2.06450 2.10592 2.11277 2.05528 2.11094 2.11697 2.07286 2.07357 2.13675 0.00796 -3.13592 -0.00234 3.13848 -3.14159 -0.00077 0.00226 -3.13982 -3.14133 -0.00023 -3.14124 0.00017 0.00108 -3.14069 -3.14121 0.00040 0.00086 -3.14071 3.14114 -0.00041 -0.00027 3.14137 3.14110 -0.00054 -0.00051 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000074 0.005161 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 8 9 9 10 10 7 8 11 5 6 7 8 9 10 11 12 11 13 1.8098 1.8086 1.8062 1.2746 1.475 1.4271 1.4286 1.4062 1.4041 1.4093 1.0928 1.4091 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 3 3 9 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 8 8 6 9 9 6 10 10 11 12 12 11 13 13 9 10 10 116.7707 128.8823 114.2847 116.8329 122.1636 115.7916 122.0448 120.3001 117.0516 122.6483 118.2865 120.6556 121.0579 117.7584 120.942 121.2996 118.7655 118.8054 122.4291 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 12 12 8 8 13 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 1 9 1 9 2 10 2 10 11 12 11 12 11 13 11 13 3 10 3 10 3 9 3 0.1378 -179.8682 -0.0067 179.9929 -180.0005 -0.0009 -0.0179 -180.0104 -180.0231 -0.0157 -179.9853 0.0134 0.0151 -179.9862 -179.9757 0.0308 0.017 -179.9765 179.9905 -0.0138 -0.0082 179.9875 179.9939 -0.0018 -0.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 5.488600 0.000000 5.369188 5.369234 0.000000 3.455745 3.455871 6.482938 0.000000 3.026474 3.026220 5.890664 1.237234 0.000000 2.746365 2.746172 4.510927 2.188882 1.379738 0.000000 1.732717 4.032746 4.000288 3.057347 2.402937 1.394957 0.000000 4.032707 1.732784 4.000254 3.057593 2.402813 1.394771 2.416000 0.000000 2.680286 4.521510 2.703479 4.296694 3.676224 2.416024 1.394921 2.789705 0.000000 4.521452 2.680267 2.703548 4.296794 3.676071 2.415864 2.789715 1.394821 2.415900 0.000000 3.988025 3.988150 1.721166 4.797820 4.169498 2.789760 2.416016 2.416040 1.394780 1.394930 0.000000 2.807432 5.609459 2.849209 5.124015 4.557517 3.403444 2.157851 3.877821 1.088120 3.400739 2.153643 0.000000 5.609353 2.807556 2.849088 5.124253 4.557383 3.403283 3.877785 2.157834 3.400613 1.088075 2.153646 4.296800 0.000000 0.8129246 0.6065592 0.3549938 -10.00638 -10.00635 -9.99750 -9.98158 -9.95252 -9.95250 -9.22220 -9.22217 -9.21768 -7.04804 -7.04803 -7.04328 -7.03391 -7.03389 -7.03327 -7.03325 -7.02947 -7.02882 -1.12128 -0.88998 -0.85129 -0.85105 -0.79377 -0.76650 -0.70734 -0.65610 -0.60286 -0.56660 -0.50906 -0.50006 -0.46913 -0.44480 -0.43981 -0.43381 -0.42482 -0.39984 -0.39266 -0.37543 -0.35811 -0.35109 -0.30899 -0.30843 -0.29589 -0.29293 -0.25221 -0.25061 -0.20729 -0.17735 -0.08356 -0.07921 -0.04772 0.00877 0.01099 0.05428 0.11493 0.12450 0.13721 0.17008 0.19717 0.21877 0.23418 0.23931 0.24929 0.29271 0.30169 0.31328 0.32058 0.33152 0.35150 0.36117 0.36392 0.36502 0.36873 0.37794 0.38752 0.41772 0.43628 0.47530 0.47826 0.48018 0.50825 0.51740 0.54452 0.58104 0.59659 0.62175 0.62336 0.64253 0.64439 0.65324 0.68246 0.68713 0.71385 0.72872 0.74797 0.75420 0.75991 0.83195 0.87686 0.92123 0.93203 0.98632 1.02059 1.03333 1.13129 1.14116 1.23686 1.28422 1.37347 1.61448 5.83631 5.84538 5.85137 5.86672 5.86849 5.87175 5.88047 5.88358 5.89063 8.72940 8.86833 8.87368 22.19512 22.48120 22.52943 22.62909 22.63728 22.76089 31.38277 41.43804 217.62651 217.79167 217.79935 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74169 -100.74167 -100.73677 -18.85638 -14.14038 -10.00638 -10.00635 -9.99750 -9.98158 -9.95252 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-0.00085 0.00070 -0.00173 -0.04054 -0.07611 0.00539 0.01905 -0.22174 -0.20640 -0.15961 0.01654 -0.41938 0.34476 -0.59815 -0.02906 -0.21885 0.60388 -0.07937 -0.21343 -1.33268 1.72991 -0.21430 0.18234 -2.32511 -1.04404 -0.90890 -0.62904 0.30253 -0.36439 0.32819 -0.04047 0.03422 -0.53602 1.19123 -0.18510 0.70486 -0.37467 0.39123 -0.24628 0.74968 2.82049 0.16610 0.07426 1.53779 -0.08750 0.52693 0.07321 -0.21816 0.13998 1.88154 0.63436 -0.45775 -0.41944 0.07284 0.02513 -0.27584 1.24824 -1.27970 -1.39854 0.22523 1.71463 -1.10268 -0.17103 -2.94088 -1.97481 -2.60419 -0.51015 0.00443 -0.00384 -0.00746 0.09655 -0.04909 0.04989 0.06075 -0.05761 -0.00026 -0.37651 -0.15473 -0.05809 -0.09475 -0.09566 0.15860 0.02929 0.01135 0.09868 -0.04309 -0.02607 -0.07590 -0.03256 -0.01243 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74383 1.22401 0.97473 1.00956 1.09376 0.92599 1.79987 1.78593 1.80246 0.22687 0.22812 0.22729 0.89434 0.71594 0.92026 0.84932 0.58446 0.94520 0.74383 1.22401 0.97473 1.00956 1.09375 0.92599 1.79987 1.78593 1.80246 0.22687 0.22812 0.22729 0.89430 0.71595 0.92027 0.84930 0.58452 0.94524 0.74382 1.22403 0.97450 1.00979 1.09174 0.92245 1.78258 1.80384 1.80226 0.22825 0.22665 0.22743 0.67497 0.94387 0.91647 0.50413 0.94162 0.95003 1.13276 0.85876 1.00330 0.90816 1.34850 0.83584 1.09851 0.41169 0.29758 0.22750 1.16016 0.82974 0.94170 0.82575 1.00212 0.69924 1.07587 0.10774 0.19519 0.13918 1.17415 0.81381 0.76942 0.22296 0.87172 0.92885 0.86933 -0.00755 -0.37256 0.18814 1.17431 0.81395 0.74431 0.66583 0.92555 0.83036 0.85496 0.09634 -0.06368 0.25740 1.17431 0.81395 0.74431 0.66582 0.92560 0.83040 0.85499 0.09619 -0.06371 0.25739 1.17432 0.81405 0.75169 0.49492 0.90434 0.94385 0.79398 -0.00256 0.11693 0.20465 1.17432 0.81405 0.75169 0.49493 0.90437 0.94382 0.79397 -0.00253 0.11699 0.20465 1.17435 0.81402 0.75419 0.60378 0.80877 0.96271 0.83473 -0.06610 0.02060 0.24500 0.50897 0.20454 0.50898 0.20450 -2.4857 -0.0005 -0.1101 2.4881 -89.4932 -78.2301 -84.9780 -0.0002 -0.4444 0.0008 -5.2594 6.0036 -0.7442 -0.0002 -0.4444 0.0008 23.6696 -0.0115 3.1603 8.8029 -0.0013 -0.4462 12.1593 -0.0022 1.9198 0.0046 -1963.2054 -1365.5494 -122.1662 -0.0021 17.4707 -0.0058 -0.0044 26.8297 -0.0111 -520.4065 -350.6880 -261.6613 0.0004 7.7375 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 5.651333 0.000000 5.487649 5.508330 0.000000 2.897256 4.224200 6.870970 0.000000 3.338630 2.955714 6.103297 1.274569 0.000000 2.839407 2.814120 4.637653 2.343870 1.475000 0.000000 1.809839 4.116984 4.078463 2.945071 2.618233 1.427148 0.000000 4.134297 1.808637 4.072669 3.592508 2.439212 1.428596 2.432744 0.000000 2.732658 4.627410 2.774663 4.345462 3.883385 2.478629 1.406165 2.819306 0.000000 4.639545 2.748186 2.775030 4.816605 3.766100 2.485281 2.831747 1.404091 2.470156 0.000000 4.053192 4.059279 1.806244 5.084656 4.298170 2.831413 2.416971 2.408315 1.409333 1.409099 0.000000 2.835901 5.720055 2.915071 5.051231 4.787710 3.467410 2.176796 3.912073 1.092777 3.458856 2.183908 0.000000 5.731215 2.868462 2.919904 5.753287 4.616060 3.473370 3.923717 2.177282 3.459788 1.091973 2.185569 4.361519 0.000000 0.7814587 0.5695648 0.3294476 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= 130 130 130 130 130 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 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 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 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 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 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 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= 3403 NPrTT= 16524 LenC2= 2989 LenP2D= 9879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.30D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 130 130 130 130 130 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1738.96588851238 -1739.03136235620 -0.065473843827 -1739.04049940353 -0.009137047324 -1738.75433802587 0.286161377662 -1739.12013493153 -0.365796905669 -1739.15194453098 -0.031809599443 -1739.15270561328 -0.000761082299 -1739.15280698518 -0.000101371905 -1739.15281532770 -0.000008342517 -1739.15281640016 -0.000001072463 -1739.15293260379 -0.000116203632 -1739.15293284293 -0.000000239141 -1739.15293232893 0.000000514007 -1739.15293291342 -0.000000584491 -1739.15293292663 -0.000000013216 -1739.15293292702 -0.000000000383 -1739.15293292706 -0.000000000041 -1739.15293292707 -0.000000000014 -1739.15293292707 0.000000000005 -1739.15293293 19 1.734653586105e+03 -5.771501627412e+03 1.470474798603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77944016e-01 -2.12323266e-04 -4.33210353e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 8 7 6 6 6 6 6 6 1 1 0.021112289 -0.029819853 -0.001541930 0.021098875 0.029805607 -0.001549057 -0.040925600 0.000001516 0.003687799 0.034552369 -0.000024251 0.042634392 0.041489694 0.000026492 -0.044814063 -0.043168711 -0.000143621 0.003925092 -0.023178281 0.016595648 0.000120051 -0.023165623 -0.016440434 0.000137321 -0.008301350 -0.009852231 -0.000155930 -0.008433038 0.009721801 -0.000154729 0.030704179 0.000097613 -0.002670506 -0.000889846 -0.004023683 0.000188567 -0.000894958 0.004055398 0.000192994 0.044814063 0.020202469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.18462759010 -1739.18463991223 -0.000012322128 -1739.18464445216 -0.000004539932 -1739.18466408151 -0.000019629349 -1739.18466437680 -0.000000295295 -1739.18466445850 -0.000000081701 -1739.18466446404 -0.000000005531 -1739.18466446409 -0.000000000058 -1739.18466446411 -0.000000000013 -1739.18466446412 -0.000000000010 -1739.18466446 10 1.733741418529e+03 -5.726210178873e+03 1.448604972487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74386 1.22397 0.97514 1.00952 1.10080 0.91964 1.80032 1.78499 1.80152 0.22696 0.22861 0.22766 0.89827 0.69868 0.90464 0.85993 0.60353 0.94592 0.74385 1.22398 0.97500 1.00977 1.09859 0.92153 1.80051 1.78443 1.80201 0.22703 0.22861 0.22759 0.89981 0.69207 0.91130 0.87598 0.59358 0.95166 0.74385 1.22399 0.97489 1.00999 1.09507 0.92682 1.78126 1.80383 1.80207 0.22877 0.22686 0.22766 0.65236 0.94112 0.91134 0.53195 0.95436 0.95795 1.13278 0.85883 0.99759 0.93185 1.23578 1.14751 0.88990 0.37195 0.27779 0.33208 1.16043 0.82945 0.95795 0.83356 0.89859 1.08541 0.71333 0.11749 0.14193 0.22560 1.17434 0.81390 0.76041 0.38238 0.86574 0.88931 0.83112 0.00673 -0.24832 0.21582 1.17448 0.81393 0.74643 0.68132 0.90615 0.82441 0.80043 0.03582 -0.08037 0.24193 1.17452 0.81387 0.75193 0.68949 0.92087 0.81361 0.79108 0.04508 -0.06147 0.24489 1.17435 0.81406 0.75381 0.51453 0.89626 0.94237 0.78911 -0.00532 0.12282 0.20764 1.17434 0.81407 0.75257 0.51381 0.90389 0.93738 0.79068 0.01744 0.10558 0.20815 1.17453 0.81396 0.75808 0.63842 0.77273 0.95612 0.79885 -0.04603 -0.02830 0.24611 0.50438 0.20296 0.50480 0.20080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N C C C C C C H H 0.046046 0.032686 0.005870 -0.176038 0.036275 0.308555 -0.144540 -0.183876 -0.209645 -0.217926 -0.084464 0.292664 0.294394 0.00000 -1.51581197e+00 -3.21398930e-02 2.03109443e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8528 -0.0817 0.0052 3.8537 -92.3286 -80.3357 -82.6987 0.0945 -0.0288 -0.0900 -7.2076 4.7853 2.4223 0.0945 -0.0288 -0.0900 9.4846 -3.9644 -2.0806 2.1783 2.3998 -0.8651 19.0525 -1.1947 -0.6498 0.5721 -2145.1023 -1451.4254 -87.9279 35.2101 -0.6212 22.7355 21.8611 0.0926 25.1611 -575.5173 -353.2952 -272.3150 7.6376 -0.0950 7.7212 0 -1739.1846645 8.024E-9 1.25E-4 -5.3586796,3.5577887,1.8008909,0.0702246,-0.0214302,-0.0669458 C01 [X(C6H2Cl3N1O1)] -1.515812 -0.0321399 0.0020311 @ 0.000003935 -0.000015847 0.000001197 0.000014007 -0.000018172 0.000003471 0.000007575 0.000004064 -0.000000080 0.000339648 -0.000428910 0.000013916 -0.000344025 0.000418213 -0.000008135 0.000023441 0.000041515 -0.000016807 -0.000004223 -0.000021642 -0.000015673 0.000043729 0.000025590 0.000018679 0.000020323 -0.000046417 0.000002940 -0.000003951 0.000018042 -0.000002613 -0.000076790 0.000020113 -0.000000725 -0.000013800 -0.000001683 0.000002602 -0.000009871 0.000005132 0.000001229 208.42929999999996 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000070959 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H2Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.42929999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8850.inp" -scrdir="/scratch/" chk=000070959-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 000070959 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 2 0 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| 0.000444 0.000134 0.005279 0.001588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.6791195917 138 308 138 52 52 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 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; 0.000000 5.651333 0.000000 5.487649 5.508330 0.000000 2.897257 4.224199 6.870970 0.000000 3.338629 2.955715 6.103297 1.274569 0.000000 2.839406 2.814120 4.637654 2.343870 1.475000 0.000000 1.809839 4.116985 4.078463 2.945072 2.618233 1.427148 0.000000 4.134297 1.808637 4.072669 3.592508 2.439213 1.428596 2.432744 0.000000 2.732658 4.627410 2.774663 4.345463 3.883385 2.478629 1.406165 2.819306 0.000000 4.639545 2.748186 2.775030 4.816606 3.766101 2.485282 2.831747 1.404091 2.470156 0.000000 4.053192 4.059279 1.806245 5.084656 4.298171 2.831413 2.416971 2.408315 1.409333 1.409099 0.000000 2.835901 5.720055 2.915072 5.051232 4.787710 3.467411 2.176796 3.912073 1.092778 3.458857 2.183909 0.000000 5.731215 2.868463 2.919904 5.753288 4.616060 3.473370 3.923717 2.177282 3.459787 1.091973 2.185569 4.361519 0.000000 C6H2Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,7,8,6,3,1,2,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13ClClClO1N2C3C3C3C3C3C3HH/rB:;;;s4;s5;s1s6;s2s6;s7;s8;s3s9s10;s9;s10;/rC:;;;;;;;;;;;;; 0.7814587 0.5695647 0.3294476 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= 3403 NPrTT= 16524 LenC2= 2989 LenP2D= 9879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.30D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 130 130 130 130 130 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1739.00584090108 -1738.98242726538 0.023413635709 -1738.53863591051 0.443791354865 -1739.01400538057 -0.475369470062 -1739.13059688644 -0.116591505871 -1739.15235055548 -0.021753669034 -1739.18319455146 -0.030843995980 -1739.18430957051 -0.001115019049 -1739.18447255753 -0.000162987020 -1739.18450414181 -0.000031584286 -1739.18450918896 -0.000005047144 -1739.18451062629 -0.000001437329 -1739.18459877157 -0.000088145286 -1739.18459890916 -0.000000137590 -1739.18459827502 0.000000634138 -1739.18459899639 -0.000000721362 -1739.18459901616 -0.000000019778 -1739.18459901767 -0.000000001502 -1739.18459901779 -0.000000000121 -1739.18459901780 -0.000000000015 -1739.18459901780 0.000000000003 -1739.18459902 21 1.733741650404e+03 -5.726210746593e+03 1.448605377579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418760. IVT= 77584 IEndB= 77584 NGot= 402653184 MDV= 356577165 LenX= 356577165 LenY= 356557680 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= 9591 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47345447. 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= 9591 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= 1.06D-14 2.38D-09 XBig12= 6.95D+02 2.08D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.06D-14 2.38D-09 XBig12= 3.28D+02 4.70D+00. 39 vectors produced by pass 2 Test12= 1.06D-14 2.38D-09 XBig12= 4.31D+00 3.67D-01. 39 vectors produced by pass 3 Test12= 1.06D-14 2.38D-09 XBig12= 1.18D-02 2.05D-02. 39 vectors produced by pass 4 Test12= 1.06D-14 2.38D-09 XBig12= 6.39D-06 5.47D-04. 15 vectors produced by pass 5 Test12= 1.06D-14 2.38D-09 XBig12= 5.69D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 2.38D-09 XBig12= 1.42D-13 4.69D-08. 1 vectors produced by pass 7 Test12= 1.06D-14 2.38D-09 XBig12= 3.24D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 214 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.261 1.384 131.701 -0.010 0.000 37.460 411.501 14.609 277.089 -0.083 -0.012 54.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.200S Thu Jun 8 23:47:04 2017 -100.74636 -100.73879 -100.73517 -18.82461 -14.11985 -10.02270 -10.02269 -10.01968 -9.99084 -9.96959 -9.96856 -9.22527 -9.21752 -9.21390 -7.05126 -7.04382 -7.04025 -7.03744 -7.03654 -7.03000 -7.02817 -7.02612 -7.02477 -1.06011 -0.87622 -0.83392 -0.82858 -0.77662 -0.74971 -0.71507 -0.65218 -0.59368 -0.57193 -0.49683 -0.49253 -0.45335 -0.44176 -0.43394 -0.43100 -0.39501 -0.39383 -0.38746 -0.35120 -0.34942 -0.34770 -0.30988 -0.30280 -0.29540 -0.29089 -0.26817 -0.26028 -0.19066 -0.16637 -0.09534 -0.08229 -0.07175 -0.03062 -0.02273 0.04776 0.08925 0.10588 0.11388 0.14604 0.17026 0.19588 0.21258 0.22881 0.23681 0.29233 0.29475 0.30077 0.30373 0.31571 0.33541 0.35432 0.35877 0.36191 0.37007 0.37284 0.38586 0.41582 0.42966 0.45685 0.46762 0.47404 0.51462 0.52370 0.53402 0.56297 0.58844 0.60637 0.61637 0.64246 0.64297 0.64758 0.68514 0.69295 0.69374 0.73524 0.73844 0.75654 0.76853 0.85968 0.88290 0.93200 0.95117 0.97176 1.02748 1.04959 1.11650 1.14031 1.22139 1.30876 1.37206 1.58239 5.82852 5.84553 5.85032 5.86264 5.86411 5.87444 5.88359 5.89736 5.90694 8.69052 8.82452 8.83393 22.17878 22.46128 22.51075 22.60562 22.61790 22.71856 31.41061 41.44047 217.57574 217.73524 217.74506 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N C C C C C C H H 0.046040 0.032792 0.005769 -0.176036 0.036267 0.308431 -0.144487 -0.184050 -0.209538 -0.217897 -0.084355 0.292670 0.294395 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 O N C C C C C C 0.046040 0.032792 0.005769 -0.176036 0.036267 0.308431 -0.144487 -0.184050 0.083131 0.076498 -0.084355 0.00000 1.50144665e+00 -2.07915505e-01 -2.74622123e-04 1.66261059e+02 1.38389510e+00 1.31701142e+02 -9.76937051e-03 3.54176270e-04 3.74603527e+01 -11.6489 -5.6565 -5.3685 -0.0022 -0.0019 0.0012 33.6140 52.4604 128.6323 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 33.4033 52.4552 128.6319 174.3209 182.7480 192.6972 218.6681 286.0322 306.7302 347.3837 412.4852 420.0502 531.0100 551.8939 567.6754 691.1369 714.1979 764.0926 810.1978 861.1563 868.9508 1028.8149 1072.6649 1111.6550 1186.5132 1323.8072 1362.8200 1375.7551 1417.9698 1535.8778 1566.5127 3181.4252 3190.1496 14.8490 19.5235 12.8872 23.2996 4.6536 23.6671 19.9905 8.0769 17.1974 32.8652 9.6949 8.2859 5.3119 5.3154 8.6408 10.0387 4.9389 11.6859 9.4284 1.4397 1.3629 5.1424 5.0032 2.4635 1.5934 3.6648 3.6191 7.2627 4.9404 9.5355 7.7634 1.0936 1.0941 0.0098 0.0317 0.1256 0.4172 0.0916 0.5178 0.5632 0.3893 0.9533 2.3367 0.9719 0.8614 0.8825 0.9539 1.6406 2.8252 1.4843 4.0198 3.6464 0.6291 0.6063 3.2069 3.3918 1.7937 1.3216 3.7840 3.9603 8.0990 5.8526 13.2528 11.2246 6.5216 6.5602 0.1939 1.4668 0.7066 0.8715 0.0016 0.5577 0.2957 0.0035 3.1794 0.9160 12.7795 5.5697 0.0005 3.5075 2.4169 21.1574 13.1081 77.9908 140.5734 43.2873 0.2678 61.2298 160.9993 8.4678 33.7067 92.6919 32.1997 42.8835 126.4957 167.1987 228.2781 1.3171 1.6260 17 17 17 8 7 6 6 6 6 6 6 1 1 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.67 0.00 0.00 -0.71 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 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