Gaussian 09 GINC-KIMIK2065 CBGUSER 000283495 EM64L-G09RevD.01 27-Mar-2018 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 221.80456099999998 0 1 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(4,5)/CRV:6.1,7.4/rA:11BrClClP4O1CCHHHH/rB:;;s2s3;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13775.inp" -scrdir="/scratch/" chk=000283495.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 000283495 1 2 3 4 5 6 7 8 9 10 11 79 35 35 31 16 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 6 6 6 7 7 7 4 4 5 6 7 8 9 10 11 1.9719 2.0087 2.0128 1.4761 1.8686 1.5077 1.1165 1.1148 1.1102 1.1091 estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 4 4 4 7 7 8 1 1 1 6 6 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 3 5 6 5 6 6 7 8 9 8 9 9 6 10 11 10 11 11 102.3069 114.434 101.701 113.6679 102.1483 120.244 108.8933 109.6983 110.5754 111.3977 111.7015 104.5215 109.8371 105.592 105.4745 113.4288 113.5063 108.4123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 5 5 5 4 4 4 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 1 10 11 1 10 11 1 10 11 177.4902 -60.3614 54.4019 71.9901 -165.8615 -51.0982 -54.9397 67.2087 -178.0281 179.7133 61.8254 -62.4978 58.5991 -59.2888 176.3881 -57.8753 -175.7632 59.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 1891 NPrTT= 8269 LenC2= 1779 LenP2D= 5567. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 6.13D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00663 0.03762 0.04885 0.05591 0.06095 0.07317 0.07876 0.08710 0.11959 0.13715 0.15767 0.16056 0.16134 0.21565 0.22215 0.23290 0.23842 0.25025 0.25222 0.31984 0.32114 0.32469 0.32640 0.32873 0.33431 0.61617 RFO step: Lambda=-1.67074269D-06. 1 2 3 0.00220965 0.00000251 0.00000000 0.00000408 0.00000367 0.00000367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.81940 4.27051 4.28278 2.99488 3.57255 2.88969 2.08683 2.08112 2.07829 2.07848 1.79566 2.01946 1.78756 1.99729 1.78621 2.04282 1.93704 1.84281 1.85418 1.95496 1.96267 1.90570 1.87981 1.84588 1.84502 1.97400 1.97129 1.93754 3.08481 -1.07638 0.94627 1.22824 -2.93295 -0.91031 -0.97011 1.15188 -3.10866 3.12557 1.09229 -1.12693 1.07066 -0.96262 3.10134 -1.08328 -3.11656 0.94740 0.00006 -0.00004 0.00003 -0.00082 -0.00005 0.00001 -0.00005 -0.00003 -0.00007 -0.00005 0.00007 -0.00003 -0.00006 0.00000 -0.00009 0.00009 0.00040 -0.00013 -0.00024 -0.00013 -0.00004 0.00013 0.00000 0.00003 0.00002 -0.00010 -0.00002 0.00008 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00089 0.00066 0.00068 -0.00142 -0.00026 -0.00016 -0.00037 -0.00022 -0.00007 0.00004 -0.00033 0.00021 -0.00001 0.00007 -0.00083 0.00066 0.00176 -0.00024 -0.00186 -0.00077 0.00019 0.00085 0.00028 -0.00035 -0.00010 -0.00031 -0.00024 0.00069 0.00162 0.00152 0.00152 0.00219 0.00209 0.00209 0.00234 0.00224 0.00225 -0.00006 0.00036 -0.00014 -0.00041 0.00001 -0.00049 -0.00109 -0.00067 -0.00116 0.00116 -0.00048 -0.00020 -0.00038 0.00008 0.00009 0.00026 0.00018 -0.00015 -0.00021 0.00050 -0.00036 -0.00058 0.00003 0.00002 0.00039 0.00034 -0.00018 -0.00026 0.00011 -0.00022 0.00020 -0.00026 0.00051 0.00033 -0.00044 0.00011 -0.00016 0.00000 0.00021 0.00023 -0.00037 -0.00016 -0.00013 -0.00068 -0.00047 -0.00044 0.00005 -0.00015 0.00036 -0.00001 -0.00021 0.00029 -0.00019 -0.00039 0.00011 0.00027 0.00019 0.00047 -0.00180 -0.00017 -0.00007 -0.00011 -0.00005 -0.00022 -0.00017 0.00018 -0.00013 -0.00058 0.00010 -0.00081 0.00105 0.00210 -0.00043 -0.00212 -0.00067 -0.00002 0.00104 0.00002 0.00016 0.00023 -0.00075 -0.00013 0.00053 0.00161 0.00172 0.00175 0.00182 0.00193 0.00197 0.00166 0.00177 0.00181 0.00000 0.00021 0.00022 -0.00042 -0.00021 -0.00019 -0.00127 -0.00106 -0.00105 3.81967 4.27069 4.28325 2.99308 3.57237 2.88961 2.08671 2.08107 2.07808 2.07831 1.79584 2.01933 1.78697 1.99739 1.78541 2.04386 1.93914 1.84238 1.85206 1.95430 1.96264 1.90674 1.87983 1.84604 1.84525 1.97325 1.97117 1.93806 3.08642 -1.07466 0.94802 1.23006 -2.93102 -0.90834 -0.96845 1.15366 -3.10685 3.12557 1.09250 -1.12671 1.07024 -0.96282 3.10115 -1.08455 -3.11762 0.94636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000821 0.000148 0.006451 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449369e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 6 6 6 7 7 7 4 4 5 6 7 8 9 10 11 2.0211 2.2599 2.2664 1.5848 1.8905 1.5292 1.1043 1.1013 1.0998 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 5 4 4 4 7 7 8 1 1 1 6 6 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 3 5 6 5 6 6 7 8 9 8 9 9 6 10 11 10 11 11 102.8838 115.7065 102.4194 114.4363 102.3425 117.0448 110.984 105.5852 106.2368 112.0111 112.4524 109.1886 107.705 105.7611 105.7118 113.1017 112.9468 111.0126 -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 = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 2 3 3 3 5 5 5 4 4 4 8 8 8 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 1 10 11 1 10 11 1 10 176.7467 -61.6718 54.2172 70.3727 -168.0458 -52.1568 -55.5834 65.998 -178.1129 179.082 62.5839 -64.5683 61.3442 -55.1539 177.6939 -62.0675 -178.5656 -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 0 221.80456099999998 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(4,5)/CRV:6.1,7.4/rA:11BrClClP4O1CCHHHH/rB:;;s2s3;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 5.844685 0.000000 5.180904 3.132029 0.000000 4.567705 2.008650 2.012810 0.000000 5.227056 2.943852 2.935221 1.476064 0.000000 2.859957 3.008112 3.020940 1.868601 2.906705 0.000000 1.971931 4.376074 3.449863 2.754854 3.344050 1.507671 0.000000 3.031519 3.156504 4.013687 2.478872 3.259320 1.116536 2.179001 0.000000 3.028759 3.112060 3.096042 2.489673 3.794512 1.114757 2.181444 1.764517 0.000000 2.509598 4.764575 3.962017 2.997742 3.066121 2.199280 1.110248 2.567049 3.129038 0.000000 2.507154 4.736099 3.002397 3.004658 3.636068 2.199364 1.109144 3.127794 2.575135 1.800208 0.000000 1.9060507 0.3826514 0.3609889 -9.97094 -9.22592 -9.22454 -7.05028 -7.04897 -7.03793 -7.03765 -7.03643 -7.03630 -6.50751 -4.72408 -4.72393 -4.71954 -0.99072 -0.85840 -0.81149 -0.80049 -0.72766 -0.61622 -0.55711 -0.47730 -0.47033 -0.45407 -0.41967 -0.39959 -0.37543 -0.36954 -0.34211 -0.32850 -0.32000 -0.31522 -0.29245 -0.28992 -0.26604 -0.26425 -0.09745 -0.07141 -0.03178 -0.00350 0.02143 0.02646 0.04108 0.04963 0.09012 0.10876 0.12054 0.15791 0.17198 0.20815 0.25618 0.26781 0.29263 0.30012 0.35720 0.38341 0.40614 0.41227 0.44115 0.45372 0.48273 0.51165 0.56378 0.56693 0.58861 0.66458 0.67767 0.68907 0.69378 0.74147 0.74496 0.79978 0.81372 0.85999 0.90739 0.98952 1.02428 1.08892 1.21724 1.46358 4.51027 4.56198 4.68578 5.78544 5.80936 5.84607 5.85196 5.86573 5.91002 6.12285 6.68715 8.59485 8.62011 22.45208 22.57745 41.46793 166.56621 217.46444 217.48774 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74300 -100.74159 -76.52389 -18.78286 -9.98646 -9.97094 -9.22592 -9.22454 -7.05028 -7.04897 -7.03793 -7.03765 -7.03643 -7.03630 -6.50751 -4.72408 -4.72393 -4.71954 -0.99072 -0.85840 -0.81149 -0.80049 -0.72766 -0.61622 -0.55711 -0.47730 -0.47033 -0.45407 -0.41967 -0.39959 -0.37543 -0.36954 -0.34211 -0.32850 -0.32000 -0.31522 -0.29245 -0.28992 -0.26604 -0.26425 -0.09745 -0.07141 -0.03178 -0.00350 0.02143 0.02646 0.04108 0.04963 0.09012 0.10876 0.12054 0.15791 0.17198 0.20815 0.25618 0.26781 0.29263 0.30012 0.35720 0.38341 0.40614 0.41227 0.44115 0.45372 0.48273 0.51165 0.56378 0.56693 0.58861 0.66458 0.67767 0.68907 0.69378 0.74147 0.74496 0.79978 0.81372 0.85999 0.90739 0.98952 1.02428 1.08892 1.21724 1.46358 4.51027 4.56198 4.68578 5.78544 5.80936 5.84607 5.85196 5.86573 5.91002 6.12285 6.68715 8.59485 8.62011 22.45208 22.57745 41.46793 166.56621 217.46444 217.48774 0.00000 -0.00001 -0.00008 0.00007 -0.00001 -0.00020 0.00004 -0.00018 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00051 0.00007 0.00004 0.00012 0.00205 0.02390 -0.05120 0.37509 0.41075 -0.23274 -0.01224 0.01081 -0.09376 0.00006 -0.03512 0.03513 -0.10353 -0.02133 -0.00025 -0.00113 -0.00933 0.00580 0.00261 0.00007 0.00035 -0.00003 -0.09419 0.13239 0.08746 -0.05508 0.02121 -0.00159 -0.02594 -0.02076 0.04812 0.03667 -0.00148 0.03152 0.00176 -0.06796 -0.02421 0.02709 0.07290 0.04559 0.08153 -0.14290 0.04160 0.03483 0.00712 -0.03065 0.00123 -0.06831 0.03310 -0.02714 0.04905 -0.02160 0.03389 -0.01347 -0.01405 -0.02878 0.05130 0.02533 0.01236 -0.02262 -0.05355 0.00136 0.00136 -0.00205 0.07316 0.03101 0.04444 0.06475 -0.07943 -0.38465 -0.11386 0.06256 0.03934 0.03452 0.08520 -0.87554 -1.98962 -0.01162 0.09299 0.01574 0.01339 -0.00942 0.01641 -0.00007 0.00464 -0.00001 0.00003 0.00023 -0.00036 0.00201 0.00023 -0.00020 0.00087 0.00005 -0.00025 -0.00022 -0.00012 -0.00009 0.00010 0.00244 -0.00159 -0.00006 -0.00089 0.00280 0.00376 -0.02707 0.21237 0.27719 -0.19386 -0.01876 0.01222 -0.10011 0.00200 -0.04582 0.04062 -0.14768 -0.03361 -0.00708 0.00366 -0.01596 0.00736 -0.00756 0.00545 0.01765 -0.00116 -0.23642 0.39653 0.24214 -0.11137 0.06671 -0.01195 -0.23226 -0.15378 0.23494 0.16190 -0.00768 0.21121 0.07333 0.02823 -0.18859 0.20603 -0.00183 0.62163 0.51549 -0.62934 0.04879 0.32524 0.09657 -0.00244 -0.21311 -0.46130 0.19604 -0.10414 0.13560 0.07245 0.27753 -0.02312 -0.18940 -0.13582 0.34924 0.06448 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-0.00176 0.00017 -0.01251 -0.00985 0.00020 -0.01588 -0.00825 0.02424 -0.00436 -0.03372 -0.02994 0.07974 0.03769 -0.04016 -0.10043 0.06275 0.04377 0.03603 -0.06909 -0.01099 0.00504 0.01853 0.06828 0.13723 0.01432 0.01429 0.00194 -0.02871 -0.27953 -0.26699 0.47800 -0.16015 -0.37133 -1.01370 1.12076 1.23093 1.42662 0.01439 0.35262 0.95838 -0.23808 -1.13366 0.00673 -0.45910 -0.41560 0.00920 -0.24153 -0.20958 0.30477 0.12776 0.11244 -0.04002 0.09687 -0.40788 0.06992 -0.33293 0.28596 0.09117 0.24040 0.52540 -0.32341 0.15177 -1.48937 -0.87095 1.17338 2.17564 -0.35613 -0.59719 0.10847 -0.07468 -0.09935 -0.05356 -0.09231 0.11549 0.06045 0.11071 0.00218 -0.12858 -0.15700 -0.05343 0.03802 -0.15018 0.10072 -0.05604 -0.01164 -0.01053 0.00586 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21455 0.77117 0.99188 1.32307 1.34136 0.21927 0.50857 0.52304 0.02244 0.02020 0.02098 0.74386 1.22397 0.97449 1.01167 1.08518 0.93198 1.79639 1.79365 1.79875 0.22735 0.22759 0.22717 0.84734 0.81231 0.87699 0.84471 0.76901 0.90043 0.74386 1.22398 0.97441 1.01188 1.08440 0.93076 1.80129 1.79160 1.79590 0.22719 0.22770 0.22729 0.90708 0.78697 0.84163 0.95185 0.72553 0.84171 0.74230 1.22722 0.95418 1.02605 1.02810 0.48666 1.83299 1.83007 1.83407 0.16312 0.16295 0.16340 0.62554 0.59763 0.60777 0.40351 0.37192 0.25463 1.13259 0.85908 0.96389 0.99672 1.18464 1.16831 1.02292 0.45478 0.43149 0.29528 1.17425 0.81421 0.71141 0.74672 0.82232 0.92045 0.94852 0.05822 0.19991 0.24283 1.17436 0.81423 0.71946 0.80689 0.74118 0.92008 0.95915 0.07259 0.17540 0.25130 0.49507 0.18782 0.49460 0.19317 0.50273 0.18503 0.50359 0.19833 -1.4599 0.6237 -1.4738 2.1662 -81.3386 -72.3425 -77.1618 0.7806 -3.3648 0.2954 -4.3910 4.6051 -0.2142 0.7806 -3.3648 0.2954 20.0052 1.7567 26.5061 -1.1556 0.3894 8.4281 -6.0559 2.8680 13.4010 2.5901 -1993.8993 -456.3604 -320.0896 -20.0344 31.1348 3.6832 -7.2300 3.9223 -8.5601 -410.1774 -394.1134 -127.5705 -6.8048 7.8951 4.0166 0 0 0 0 0 0 0 0 0 0 0 221.80456099999998 AuxInfo=1/0/N:7,6,1,5,4;2;3/CRV:4.1,5.2;;/rA:11BrCl0Cl0P2O1CCHHHH/rB:;;;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 6.066698 0.000000 5.404316 3.539387 0.000000 4.645026 2.259854 2.266350 0.000000 5.323893 3.274997 3.258787 1.584821 0.000000 2.881519 3.243242 3.246855 1.890510 2.968212 0.000000 2.021140 4.663855 3.654846 2.825392 3.424936 1.529156 0.000000 3.067013 3.304599 4.216475 2.432142 3.218336 1.104300 2.196261 0.000000 3.079511 3.235136 3.216387 2.439492 3.822891 1.101280 2.199421 1.797703 0.000000 2.549920 5.067909 4.177708 3.074412 3.129697 2.206255 1.099786 2.554697 3.128616 0.000000 2.549263 5.029323 3.168196 3.090175 3.765025 2.204434 1.099886 3.126016 2.552595 1.812944 0.000000 1.5299383 0.3600586 0.3342743 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= 102 102 102 102 102 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1891 NPrTT= 8269 LenC2= 1763 LenP2D= 5486. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 8.34D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -1427.75692696962 -1427.08132183760 0.675605132014 -1427.99606030292 -0.914738465313 -1428.07132552464 -0.075265221722 -1428.09941064453 -0.028085119892 -1428.10191094589 -0.002500301360 -1428.10221686693 -0.000305921044 -1428.10221852470 -0.000001657765 -1428.10221921422 -0.000000689517 -1428.10221954811 -0.000000333895 -1428.10221997415 -0.000000426043 -1428.10222005130 -0.000000077149 -1428.10222005183 -0.000000000530 -1428.10222005187 -0.000000000038 -1428.10222005187 0.000000000000 -1428.10222005 15 1.415886251860e+03 -4.443482475951e+03 1.068579524126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15321301. IVT= 51635 IEndB= 51635 NGot= 402653184 MDV= 388255504 LenX= 388255504 LenY= 388244454 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.74358364e-01 2.45398129e-01 -5.79839875e-01 1 2 3 4 5 6 7 8 9 10 11 35 17 17 15 8 6 6 1 1 1 1 -0.014550052 0.005193728 -0.004184762 0.050098097 0.060008628 -0.033621346 0.008940216 -0.068650168 -0.048651662 -0.069253337 0.034632105 -0.046786563 0.019611617 -0.022041202 0.121302769 -0.007298735 0.015226780 -0.004831530 -0.001638378 -0.017948934 0.012558571 0.004977125 -0.007682545 0.002669085 0.006337955 -0.005674371 0.006355145 0.001775539 0.001894775 -0.005435472 0.000999954 0.005041205 0.000625765 0.121302769 0.034590322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.15041356599 -1428.15039248147 0.000021084521 -1428.15037075355 0.000021727917 -1428.15046735477 -0.000096601220 -1428.15046765564 -0.000000300868 -1428.15046770438 -0.000000048744 -1428.15046770803 -0.000000003644 -1428.15046770854 -0.000000000517 -1428.15046770863 -0.000000000089 -1428.15046770860 0.000000000029 -1428.15046771 10 1.414848372434e+03 -4.370430016375e+03 1.032969292149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15321301. IVT= 51635 IEndB= 51635 NGot= 402653184 MDV= 388255504 LenX= 388255504 LenY= 388244454 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 O O O O O O O O O O O O O O O O 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 -100.731418 -100.730453 -76.528245 -18.811818 -9.998304 -9.988158 -9.209452 -9.208520 -7.034895 -7.033787 -7.021979 -7.021779 -7.021203 -7.020863 -6.500845 -4.717902 -4.717563 -4.714887 -0.950314 -0.808623 -0.787233 -0.765882 -0.733424 -0.630016 -0.561117 -0.486332 -0.448748 -0.438117 -0.413878 -0.398100 -0.382149 -0.370847 -0.313939 -0.309126 -0.306131 -0.300918 -0.294125 -0.289534 -0.273718 -0.272088 -0.171504 -0.111304 -0.079316 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0.611258 1.064320 0.750069 1.055986 1.182887 1.484623 1.381023 1.340067 1.192006 1.508880 1.582284 2.591572 2.250659 2.145362 2.159087 1.363723 1.460215 2.373636 2.314969 3.192407 3.203558 2.779707 3.044296 3.260368 3.232245 2.763313 2.799977 2.876330 3.444949 3.245827 2.895154 3.018383 2.870069 2.514709 2.779825 2.663108 4.946988 11.450278 11.459108 11.509877 16.564768 16.512228 16.528767 16.425913 16.502158 16.537192 18.326083 10.286921 34.698604 34.718999 57.406018 57.380484 105.853457 431.384183 561.604844 561.632628 1.414848372434D+03 PT235.800S 2018-03-27T08:15:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl P O C C H H H H 0.043480 -0.092835 -0.095029 0.687892 -0.509709 -0.638826 -0.634643 0.317111 0.312231 0.312242 0.298085 0.00000 -9.98816 -9.20945 -9.20852 -7.03490 -7.03379 -7.02198 -7.02178 -7.02120 -7.02086 -6.50085 -4.71790 -4.71756 -4.71489 -0.95031 -0.80862 -0.78723 -0.76588 -0.73342 -0.63002 -0.56112 -0.48633 -0.44875 -0.43812 -0.41388 -0.39810 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73142 -100.73045 -76.52825 -18.81182 -9.99830 -9.98816 -9.20945 -9.20852 -7.03490 -7.03379 -7.02198 -7.02178 -7.02120 -7.02086 -6.50085 -4.71790 -4.71756 -4.71489 -0.95031 -0.80862 -0.78723 -0.76588 -0.73342 -0.63002 -0.56112 -0.48633 -0.44875 -0.43812 -0.41388 -0.39810 -0.38215 -0.37085 -0.31394 -0.30913 -0.30613 -0.30092 -0.29413 -0.28953 -0.27372 -0.27209 -0.17150 -0.11130 -0.07932 -0.02628 0.01264 0.01916 0.02505 0.03443 0.08185 0.09821 0.12037 0.14752 0.16951 0.20638 0.24356 0.25735 0.27762 0.29137 0.34242 0.37342 0.39416 0.41067 0.43887 0.44354 0.45984 0.50614 0.56357 0.58013 0.60838 0.66716 0.67330 0.67889 0.70041 0.72335 0.73715 0.76511 0.80838 0.84031 0.89202 0.97261 1.03244 1.09099 1.17541 1.38319 4.55034 4.58679 4.65455 5.81182 5.85131 5.85220 5.86092 5.86823 5.89731 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-0.00120 -0.02181 0.12317 0.06318 0.13499 0.00885 -0.06111 0.15503 0.03604 -0.12367 -0.08829 0.00793 0.00717 -0.01313 0.00271 -0.02322 0.00430 0.02567 -0.08067 0.00345 -0.00132 0.01415 0.00544 -0.02348 -0.03829 0.03073 0.01945 -0.03995 -0.02582 0.11859 0.12000 -0.06302 -0.04630 -0.05119 -0.09697 -0.04945 0.01333 0.05844 -0.06201 0.04778 -0.01766 0.01084 -0.04677 -0.00436 -0.09029 0.04714 -0.03961 0.02969 0.03318 0.05472 -0.01702 0.08466 -0.10423 0.02626 -0.05800 0.05646 -0.36159 0.08612 0.81057 -0.66159 0.75875 0.63869 -0.08244 0.01969 -0.04626 0.00284 -0.01932 -0.00278 0.00873 -0.02006 0.00592 -0.01162 0.07734 0.07455 -0.00609 0.00774 0.02577 -0.00467 -0.00340 0.00364 -0.00131 0.00166 -0.00001 0.00003 -0.00007 -0.00027 0.00383 0.00055 -0.00029 0.00076 0.00006 -0.00006 -0.00002 -0.00038 0.00028 0.00028 -0.00074 0.00140 0.00146 -0.00016 0.00384 -0.01235 0.01073 0.00712 -0.00634 0.01439 0.01821 0.05694 -0.00266 -0.03935 0.08654 -0.00378 -0.06284 -0.08258 -0.01546 -0.02621 -0.00547 0.01470 -0.06975 -0.00732 0.01778 -0.14187 0.03076 0.05600 0.08932 0.19062 0.07061 -0.22431 0.33890 0.35311 -0.25746 -0.83391 0.80140 1.60227 -1.57713 0.13378 -0.06784 -1.41117 0.23019 0.05023 0.52408 -0.33560 0.05922 -0.51365 0.11068 0.06405 -0.23392 0.09409 0.02363 0.05333 0.13775 0.05952 -0.23798 -0.27438 -0.02363 0.21123 0.07276 -0.24346 -0.04540 0.12735 -1.45972 -1.41466 1.58368 -1.62773 -0.62037 0.21466 -0.16508 0.01076 -0.07186 0.02348 0.04552 -0.00435 -0.01015 -0.02099 0.02529 -0.03843 -0.15846 -0.05547 -0.01141 -0.14659 0.09632 0.02194 0.01279 -0.01141 -0.00337 -0.00001 0.00000 -0.00003 -0.00002 -0.00042 -0.00028 -0.00017 -0.00016 0.00006 -0.00005 0.00007 0.00003 0.00023 0.00001 -0.00041 0.00026 0.00009 0.00026 0.00292 0.05464 -0.03154 0.00113 -0.02104 0.12279 0.06913 -0.12071 -0.00697 -0.12651 -0.07896 -0.09759 0.13153 -0.07623 -0.01470 -0.00016 -0.01610 0.00183 -0.01749 -0.00122 0.04342 0.07433 0.01045 -0.00384 0.01336 -0.00277 -0.01418 -0.03914 -0.03084 0.02539 -0.04081 -0.02521 -0.13535 0.09344 0.06241 -0.04833 0.08691 0.02631 -0.08454 0.02708 0.05901 -0.04705 0.02403 0.04300 0.01165 -0.03491 -0.02542 -0.09857 0.01778 0.03998 0.06743 -0.21396 0.00516 0.07152 -0.04496 -0.12404 0.06753 0.06995 0.14098 -0.23348 0.10590 0.71778 0.61932 -0.92205 0.58017 0.06911 -0.02025 -0.03765 -0.02699 -0.00363 0.00068 0.01183 -0.04021 -0.02862 -0.00761 0.08231 0.07037 0.00384 0.01610 0.02576 -0.00540 0.00214 0.00499 0.00020 0.00315 0.00000 0.00002 0.00003 0.00062 0.00386 0.00053 -0.00009 0.00067 -0.00008 0.00034 -0.00037 0.00003 -0.00127 -0.00020 0.00063 -0.00038 -0.00151 0.00013 -0.00917 -0.01541 0.00341 0.00363 -0.00813 0.02248 0.00147 -0.05211 -0.02038 -0.08587 -0.01858 -0.04617 0.07891 -0.07456 0.04180 0.02370 -0.06055 -0.03149 0.02561 0.01953 0.06283 0.13051 0.01177 -0.02737 -0.01649 -0.06125 -0.19900 -0.32043 -0.29898 0.37104 -0.34055 -0.93175 -0.99012 1.15435 1.70239 0.13008 0.29202 0.96754 -1.09607 0.50873 0.43286 -0.17089 -0.29291 0.29885 -0.27765 -0.07698 -0.29678 0.12149 0.10944 0.00000 0.13517 -0.21934 0.13449 -0.40482 -0.27597 0.10913 0.29649 -0.16970 -0.33444 0.14179 -1.33589 -1.24620 -1.27134 2.00129 -0.47499 -0.63873 0.09943 -0.04263 0.08391 -0.04068 -0.00904 -0.01030 0.12564 0.11925 -0.01002 -0.11710 -0.12221 -0.04640 -0.02231 -0.14589 0.09933 -0.05161 -0.00622 -0.00779 -0.00410 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21629 0.77021 0.99259 1.31096 1.34058 0.23922 0.50150 0.52319 0.02137 0.01946 0.02043 0.74389 1.22395 0.97482 1.01226 1.09079 0.93367 1.79600 1.79171 1.79817 0.22853 0.22906 0.22834 0.82773 0.77036 0.85624 0.89946 0.81308 0.93450 0.74388 1.22396 0.97473 1.01243 1.08882 0.93549 1.80122 1.78952 1.79523 0.22810 0.22932 0.22866 0.89582 0.74086 0.81698 0.99161 0.78142 0.88715 0.74242 1.22705 0.95705 1.02501 1.03687 0.57769 1.83029 1.82660 1.83015 0.16514 0.16638 0.16515 0.56741 0.51000 0.55502 0.36783 0.44140 0.22542 1.13280 0.85896 0.97843 1.00971 1.18914 1.14793 0.94308 0.47742 0.45323 0.31466 1.17432 0.81417 0.72018 0.76665 0.78688 0.92292 0.96133 0.06338 0.19490 0.25028 1.17442 0.81423 0.72469 0.80383 0.72011 0.91246 0.96313 0.08525 0.17056 0.24274 0.49886 0.17653 0.49950 0.17983 0.50589 0.18259 0.50550 0.18908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl P O C C H H H H 0.044197 -0.152579 -0.165184 0.783110 -0.505352 -0.654991 -0.611419 0.324605 0.320671 0.311522 0.305419 0.00000 -9.56843934e-01 2.59286806e-01 -3.25520942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4321 0.6590 -0.8274 2.6521 -81.8535 -73.5755 -77.4583 0.7383 -2.3325 0.0043 -4.2243 4.0536 0.1708 0.7383 -2.3325 0.0043 6.7273 -2.2699 34.5310 -5.3870 -1.5472 12.4647 -8.9021 1.1213 16.4141 2.1001 -2095.4437 -559.8914 -367.3166 -28.5008 53.5151 0.1914 -10.2906 22.1605 -12.5740 -445.8704 -420.2863 -151.4906 -10.2048 13.9859 2.4527 0 -1428.1504677 8.432E-9 1.989E-4 -3.1407,3.0137387,0.1269612,0.5489352,-1.7341795,0.0032276 C01 [X(C2H4Br1Cl2O1P1)] -0.9568439 0.2592868 -0.3255209 @ -0.000046605 0.000058563 -0.000013096 -0.000019564 -0.000032758 0.000029552 -0.000049601 -0.000063044 -0.000005903 0.000191073 0.000030474 0.000694088 -0.000112849 0.000121940 -0.000803711 -0.000048500 -0.000020748 0.000034200 -0.000135807 -0.000051705 0.000036207 0.000041808 -0.000081290 0.000075293 0.000146993 -0.000130081 0.000014122 0.000039445 0.000093347 -0.000055967 -0.000006393 0.000075303 -0.000004785 221.80456099999998 AuxInfo=1/0/N:7,6,1,5,4;2;3/CRV:4.1,5.2;;/rA:11BrCl0Cl0P2O1CCHHHH/rB:;;;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000283495 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H4BrCl2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.80456099999998 0 1 AuxInfo=1/0/N:7,6,1,5,4;2;3/CRV:4.1,5.2;;/rA:11BrCl0Cl0P2O1CCHHHH/rB:;;;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14166.inp" -scrdir="/scratch/" chk=000283495-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 000283495 1 2 3 4 5 6 7 8 9 10 11 79 35 35 31 16 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000756 0.000194 0.012443 0.005324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.721995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.4618279211 103 215 103 40 40 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 221.80456099999998 AuxInfo=1/0/N:7,6,1,5,4;2;3/CRV:4.1,5.2;;/rA:11BrCl0Cl0P2O1CCHHHH/rB:;;;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 6.066699 0.000000 5.404316 3.539388 0.000000 4.645026 2.259855 2.266351 0.000000 5.323894 3.274998 3.258787 1.584821 0.000000 2.881519 3.243243 3.246856 1.890510 2.968212 0.000000 2.021140 4.663856 3.654846 2.825392 3.424936 1.529156 0.000000 3.067014 3.304600 4.216475 2.432142 3.218336 1.104301 2.196261 0.000000 3.079511 3.235136 3.216387 2.439491 3.822891 1.101280 2.199421 1.797704 0.000000 2.549920 5.067909 4.177708 3.074411 3.129696 2.206254 1.099786 2.554697 3.128616 0.000000 2.549263 5.029323 3.168196 3.090174 3.765025 2.204433 1.099886 3.126017 2.552595 1.812944 0.000000 C2H4BrCl2OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 221.80456099999998 AuxInfo=1/0/N:7,6,1,5,4;2;3/CRV:4.1,5.2;;/rA:11BrCl0Cl0P2O1CCHHHH/rB:;;;s4;s4;s1s6;s6;s6;s7;s7;/rC:;;;;;;;;;;; 1.5299380 0.3600586 0.3342742 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= 1891 NPrTT= 8269 LenC2= 1763 LenP2D= 5486. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 8.34D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -1427.80295591755 -1427.00017524538 0.802780672164 -1427.74927721215 -0.749101966761 -1428.14688069235 -0.397603480206 -1428.14682656917 0.000054123185 -1428.14962308164 -0.002796512479 -1428.14999305005 -0.000369968410 -1428.15041166154 -0.000418611485 -1428.15044608975 -0.000034428213 -1428.15045046915 -0.000004379400 -1428.15045060044 -0.000000131289 -1428.15045065396 -0.000000053519 -1428.15045065706 -0.000000003098 -1428.15045065711 -0.000000000052 -1428.15045065711 0.000000000002 -1428.15045066 15 1.414848309219e+03 -4.370429724178e+03 1.032969136381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15321465. IVT= 51799 IEndB= 51799 NGot= 402653184 MDV= 388255340 LenX= 388255340 LenY= 388244290 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652967 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15273905. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 34 vectors produced by pass 0 Test12= 7.00D-15 2.78D-09 XBig12= 2.52D+02 9.55D+00. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.00D-15 2.78D-09 XBig12= 1.48D+02 2.12D+00. 33 vectors produced by pass 2 Test12= 7.00D-15 2.78D-09 XBig12= 8.54D-01 2.56D-01. 33 vectors produced by pass 3 Test12= 7.00D-15 2.78D-09 XBig12= 1.28D-03 5.61D-03. 29 vectors produced by pass 4 Test12= 7.00D-15 2.78D-09 XBig12= 1.03D-06 1.07D-04. 4 vectors produced by pass 5 Test12= 7.00D-15 2.78D-09 XBig12= 9.80D-11 1.79D-06. 3 vectors produced by pass 6 Test12= 7.00D-15 2.78D-09 XBig12= 1.98D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 169 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.240 1.753 81.354 2.145 1.104 67.874 205.839 7.964 179.285 16.357 -1.368 189.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173S 2018-03-27T08:16:42.000+02:00 -100.73142 -100.73045 -76.52825 -18.81182 -9.99830 -9.98816 -9.20946 -9.20852 -7.03490 -7.03379 -7.02198 -7.02178 -7.02120 -7.02086 -6.50085 -4.71791 -4.71757 -4.71489 -0.95032 -0.80862 -0.78723 -0.76588 -0.73343 -0.63002 -0.56112 -0.48633 -0.44875 -0.43812 -0.41388 -0.39810 -0.38215 -0.37085 -0.31394 -0.30912 -0.30613 -0.30092 -0.29413 -0.28953 -0.27371 -0.27209 -0.17151 -0.11131 -0.07932 -0.02629 0.01263 0.01916 0.02505 0.03443 0.08185 0.09821 0.12037 0.14752 0.16950 0.20638 0.24355 0.25735 0.27761 0.29137 0.34242 0.37342 0.39415 0.41069 0.43884 0.44355 0.45981 0.50613 0.56356 0.58012 0.60838 0.66717 0.67325 0.67889 0.70039 0.72333 0.73713 0.76512 0.80835 0.84030 0.89201 0.97261 1.03244 1.09099 1.17541 1.38319 4.55035 4.58678 4.65453 5.81183 5.85131 5.85221 5.86092 5.86825 5.89732 6.01111 6.50524 8.53943 8.55586 22.43981 22.55195 41.39201 166.52389 217.39482 217.41952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl P O C C H H H H 0.044207 -0.152579 -0.165198 0.783094 -0.505347 -0.655013 -0.611428 0.324626 0.320683 0.311526 0.305429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Cl Cl P O C C 0.044207 -0.152579 -0.165198 0.783094 -0.505347 -0.009704 0.005526 0.00000 9.53289105e-01 -1.97417047e-01 -3.75729089e-01 1.22239753e+02 1.75295665e+00 8.13538210e+01 2.14537791e+00 1.10439322e+00 6.78742352e+01 -6.8223 -0.0009 0.0005 0.0007 3.4806 8.1436 49.8466 68.8799 76.8507 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 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 49.8430 68.8764 76.8187 122.4576 154.8963 194.2093 231.8920 249.0134 278.5386 391.1214 441.9619 615.1315 678.1171 771.9583 939.5983 1040.3713 1042.7737 1124.6314 1236.6039 1271.6737 1293.6389 1414.3079 1459.1390 3041.4638 3070.0140 3123.7916 3158.8945 9.9161 6.2705 3.0868 15.6632 22.7022 5.5652 4.4193 8.7587 18.3946 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-1428.126075 45.473 30.315 103.203 0.000 0.000 0.000 0.889 2.981 42.120 0.889 2.981 31.835 43.696 24.353 29.248 1 0.595 1.978 4.824 2 0.598 1.969 4.185 3 0.599 1.965 3.971 4 0.610 1.930 3.061 5 0.620 1.897 2.611 6 0.635 1.848 2.187 7 0.653 1.792 1.864 8 0.662 1.764 1.738 9 0.679 1.713 1.543 10 0.759 1.489 0.996 11 0.802 1.379 0.820 12 0.975 1.000 0.424 0.613966e-11 -11.211856 -25.816252 0.445286e+18 17.648639 40.637493 0.230591e-25 -25.637158 -59.031738 1 0.414755e+01 0.617791 1.422517 2 0.299484e+01 0.476374 1.096892 3 0.268220e+01 0.428491 0.986637 4 0.166784e+01 0.222155 0.511531 5 0.130718e+01 0.116337 0.267876 6 0.102895e+01 0.012393 0.028536 7 0.848649e+00 -0.071272 -0.164110 8 0.784146e+00 -0.105603 -0.243160 9 0.690783e+00 -0.160658 -0.369930 10 0.458648e+00 -0.338521 -0.779473 11 0.390533e+00 -0.408342 -0.940242 12 0.238960e+00 -0.621676 -1.431461 0.167239e+04 3.223337 7.422007 1 0.467758e+01 0.670021 1.542780 2 0.353629e+01 0.548548 1.263079 3 0.322840e+01 0.508988 1.171988 4 0.224118e+01 0.350476 0.807001 5 0.189955e+01 0.278650 0.641615 6 0.164400e+01 0.215901 0.497131 7 0.148499e+01 0.171723 0.395408 8 0.142999e+01 0.155334 0.357669 9 0.135275e+01 0.131217 0.302139 10 0.117850e+01 0.071328 0.164240 11 0.113444e+01 0.054782 0.126141 12 0.105417e+01 0.022910 0.052751 0.100000e+01 0.000000 0.000000 0.131646e+09 8.119408 18.695629 0.202252e+07 6.305894 14.519857 000283495 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4230 -0.5018 -0.9550 2.6523 -84.1810 -73.6194 -77.9704 0.5691 3.5288 0.3442 -5.5907 4.9709 0.6198 0.5691 3.5288 0.3442 119.0113 -6.4366 -19.9991 42.3763 -1.9681 -8.9286 49.9122 -2.1749 -0.2702 1.4792 -2209.6701 -562.6916 -356.7215 -38.6135 -26.4874 -11.7694 -2.7387 17.4336 1.4614 -473.6827 -445.2415 -148.1001 5.4847 -4.9922 -3.3740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1428.1504507 3.891E-9 1.937E-4 0.0627447 0.072466 C01 [X(C2H4Br1Cl2O1P1)] -0.9569002 0.2593908 -0.3255216 -0.6244802 0.0110305 -0.0002097 0.013404 -0.0987034 0.0252957 -0.044225 0.0182248 -0.0857931 -0.6033841 -0.2116338 0.1156853 -0.3742919 -0.5704641 0.1655525 0.2138017 0.2106224 -0.3288147 -0.3343455 0.028195 0.0154723 0.1804594 -0.6580897 -0.2655801 0.0872917 -0.3182229 -0.4384772 1.3747661 0.1808817 -0.1582158 0.1590724 1.773843 0.1151893 -0.3147072 0.1399546 1.3970905 -0.5935053 0.0006812 0.0239503 0.0252032 -0.511529 0.0076763 0.0199676 -0.0174915 -0.6377992 0.1298259 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