Gaussian 09 GINC-KIMIK2035 CBGUSER 000266271 EM64L-G09RevD.01 4-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 201.912761 0 1 AuxInfo=1/0/N:10,9,1,2,8,7,6,5,4,3/E:(3,4)/CRV:2.3,7.1,8.1,10.4/rA:15ClClP4OO1O1NNC3CHHHHH/rB:;s1s2;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5479.inp" -scrdir="/scratch/" chk=000266271.chk nprocshared=4 mem=7GB #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 000266271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 31 16 16 16 14 14 12 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 6 7 7 8 8 10 10 10 3 3 5 7 8 10 9 9 11 9 12 13 14 15 2.0408 1.9781 1.466 1.7732 1.4079 1.4603 1.2312 1.4122 1.0232 1.4279 1.0279 1.0922 1.0975 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 1 1 1 2 2 5 8 3 3 9 4 4 9 6 6 7 4 4 4 13 13 14 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 2 5 7 5 7 7 10 9 11 11 9 12 12 7 8 8 13 14 15 14 15 15 99.9923 111.4415 95.6242 118.678 105.3986 121.3522 110.7054 105.6976 126.1625 127.1106 112.6056 103.6494 116.9092 111.7572 127.6625 120.1438 111.0672 100.3314 109.9745 111.83 111.7283 111.3781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1 1 2 2 5 5 10 10 8 8 8 3 3 11 11 4 4 12 12 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 7 7 7 7 7 7 8 8 10 10 10 9 9 9 9 9 9 9 9 9 11 9 11 9 11 9 12 13 14 15 6 8 6 8 6 7 6 7 -171.3382 19.6415 -69.3348 121.6449 69.3131 -99.7072 -81.4162 151.3116 -56.9588 -175.3363 67.2441 4.6594 -168.3254 173.542 0.5572 29.5278 -158.7105 149.3942 -38.8441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 65 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 16153 LenC2= 3002 LenP2D= 9479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.42D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00680 0.00895 0.01087 0.01222 0.01479 0.01689 0.04988 0.08563 0.10107 0.10807 0.13127 0.13850 0.14135 0.15866 0.15994 0.16042 0.16455 0.17241 0.22970 0.24406 0.24532 0.25041 0.25390 0.26097 0.28629 0.30031 0.32475 0.33931 0.34024 0.34594 0.37237 0.41205 0.42986 0.43705 0.44262 0.46509 0.72823 0.84550 RFO step: Lambda=-6.32411166D-08. 1 2 3 0.00127640 0.00000102 0.00000000 0.00000452 0.00000445 0.00000445 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 4.29635 4.23334 2.97847 3.28971 2.70847 2.82300 2.37309 2.70909 1.93844 2.61834 1.93110 2.08761 2.08052 2.08222 1.77425 2.02735 1.65884 2.00331 1.85838 2.08905 1.92839 2.10061 2.03729 2.13415 2.07813 1.97284 2.18659 2.12890 2.19112 1.96217 1.92948 1.80478 1.91548 1.93372 1.94231 1.93361 3.12028 -0.17748 -1.35218 1.63324 0.95532 -2.34244 -1.40844 2.03612 -1.02221 -3.09265 1.12680 0.15541 -2.94069 -2.82112 0.36596 0.31912 -2.86990 3.11768 -0.07134 -0.00011 0.00006 -0.00005 0.00000 0.00003 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00026 -0.00023 -0.00024 0.00009 -0.00006 -0.00007 0.00011 0.00007 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00008 0.00000 -0.00006 -0.00002 0.00012 0.00012 0.00000 -0.00011 0.00014 -0.00029 -0.00023 0.00007 0.00002 -0.00009 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00012 -0.00011 0.00004 0.00089 0.00196 0.00008 0.00008 0.00009 -0.00120 -0.00123 -0.00137 -0.00141 -0.00092 -0.00088 -0.00214 -0.00210 -0.00024 0.00023 0.00005 -0.00009 0.00011 0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00001 -0.00002 -0.00001 0.00000 -0.00015 0.00010 0.00012 0.00002 -0.00003 -0.00006 -0.00017 0.00010 0.00003 -0.00016 0.00008 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00039 -0.00060 -0.00052 -0.00073 -0.00058 -0.00079 0.00036 0.00035 0.00026 0.00027 0.00024 0.00030 0.00039 0.00050 0.00059 -0.00006 -0.00016 -0.00006 -0.00015 -0.00051 0.00000 -0.00019 0.00000 0.00005 -0.00006 0.00010 0.00005 0.00001 0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00014 0.00011 0.00020 0.00002 -0.00009 -0.00008 -0.00004 0.00023 0.00004 -0.00027 0.00024 -0.00032 -0.00024 0.00006 0.00002 -0.00008 0.00000 -0.00007 0.00004 0.00002 -0.00003 0.00004 -0.00045 -0.00051 -0.00055 -0.00061 -0.00069 -0.00075 0.00124 0.00231 0.00034 0.00035 0.00033 -0.00090 -0.00085 -0.00087 -0.00082 -0.00098 -0.00104 -0.00220 -0.00225 4.29584 4.23335 2.97829 3.28971 2.70853 2.82294 2.37320 2.70914 1.93845 2.61840 1.93113 2.08762 2.08051 2.08223 1.77411 2.02746 1.65904 2.00333 1.85829 2.08897 1.92835 2.10084 2.03733 2.13388 2.07837 1.97252 2.18635 2.12896 2.19114 1.96209 1.92949 1.80471 1.91552 1.93374 1.94228 1.93365 3.11983 -0.17799 -1.35273 1.63264 0.95463 -2.34319 -1.40720 2.03843 -1.02187 -3.09230 1.12713 0.15451 -2.94154 -2.82200 0.36514 0.31813 -2.87094 3.11548 -0.07359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000024 0.005467 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 6 7 7 8 8 10 10 10 3 3 5 7 8 10 9 9 11 9 12 13 14 15 2.2735 2.2402 1.5761 1.7408 1.4333 1.4939 1.2558 1.4336 1.0258 1.3856 1.0219 1.1047 1.101 1.1019 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 1 1 1 2 2 5 8 3 3 9 4 4 9 6 6 7 4 4 4 13 13 14 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 2 5 7 5 7 7 10 9 11 11 9 12 12 7 8 8 13 14 15 14 15 15 101.6569 116.1588 95.0447 114.7812 106.4774 119.6938 110.4889 120.3561 116.7283 122.2777 119.068 113.0352 125.2825 121.9769 125.542 112.424 110.5513 103.4061 109.7488 110.794 111.2862 110.7877 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 2 2 5 5 10 10 8 8 8 3 3 11 11 4 4 12 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 7 7 7 7 7 7 8 8 10 10 10 9 9 9 9 9 9 9 9 11 9 11 9 11 9 12 13 14 15 6 8 6 8 6 7 6 178.7788 -10.169 -77.4743 93.5779 54.7358 -134.212 -80.6975 116.661 -58.5681 -177.1958 64.5608 8.9046 -168.4889 -161.6385 20.968 18.284 -164.4333 178.6299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.912761 AuxInfo=1/0/N:10,9,1,2,8,7,6,5,4,3/E:(3,4)/CRV:2.3,7.1,8.1,10.4/rA:15ClClP4OO1O1NNC3CHHHHH/rB:;s1s2;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.078799 0.000000 2.040841 1.978127 0.000000 6.431407 5.175413 4.873456 0.000000 2.915724 2.974105 1.465975 5.445110 0.000000 4.346036 2.798438 2.417664 2.800130 2.854866 0.000000 2.831695 2.986619 1.773177 3.648540 2.828108 2.190710 0.000000 5.292925 4.642292 3.920979 1.407949 4.557834 2.388140 2.461383 0.000000 4.120686 3.292499 2.548223 2.359398 3.275337 1.231228 1.412191 1.427899 0.000000 7.102757 5.727957 5.318871 1.460334 5.515306 3.038554 4.404885 2.359830 3.030263 0.000000 2.878850 3.794095 2.516372 4.101524 3.529294 3.163449 1.023166 2.778347 2.187404 4.982345 0.000000 5.432258 5.053502 4.387237 1.929210 5.219700 3.213402 2.712858 1.027870 2.103308 3.154786 2.701121 0.000000 7.414927 6.430720 5.713577 2.114772 5.767997 3.654799 4.710286 2.614493 3.469364 1.092237 5.149599 3.347118 0.000000 8.021853 6.380525 6.224291 1.977852 6.468900 3.857235 5.332721 3.221580 3.934433 1.097482 5.914632 3.854379 1.813543 0.000000 6.645104 5.080449 4.723593 2.105713 4.757947 2.398655 4.161116 2.681827 2.804808 1.098114 4.907624 3.637886 1.812976 1.813542 0.000000 1.7684609 0.4585928 0.4295889 -18.77178 -14.10459 -14.06898 -10.07309 -9.94857 -9.21783 -9.20836 -7.04321 -7.03285 -7.02947 -7.02861 -7.02043 -7.02003 -6.51953 -4.73570 -4.73518 -4.73356 -1.05790 -1.02283 -0.98256 -0.88146 -0.84394 -0.81274 -0.79610 -0.65414 -0.59209 -0.57987 -0.56243 -0.49864 -0.47294 -0.45187 -0.44708 -0.41584 -0.40660 -0.39915 -0.38631 -0.35250 -0.33115 -0.32830 -0.31551 -0.30243 -0.29953 -0.28676 -0.27870 -0.27111 -0.26715 -0.22815 -0.09396 -0.06021 -0.03358 -0.00737 0.02009 0.04518 0.06013 0.07179 0.08032 0.11522 0.13296 0.16466 0.17219 0.21983 0.23466 0.24991 0.27781 0.29574 0.31221 0.32574 0.35644 0.38228 0.39463 0.42494 0.44835 0.47242 0.48379 0.49535 0.49610 0.55663 0.56400 0.57293 0.60902 0.63045 0.64949 0.67035 0.68912 0.69664 0.70805 0.71550 0.73650 0.75863 0.77479 0.79081 0.81437 0.83195 0.85756 0.86084 0.88800 0.92488 0.97297 1.00029 1.03365 1.09163 1.12418 1.26991 1.37299 1.48486 1.60651 1.68718 4.51061 4.57742 4.68102 5.81594 5.83535 5.85058 5.86029 5.88625 5.92295 6.22212 8.62244 8.65085 22.32237 22.50604 31.39170 31.45162 41.45275 41.46314 41.52842 166.55297 217.49655 217.52309 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73433 -100.72563 -76.53931 -18.82798 -18.78708 -18.77178 -14.10459 -14.06898 -10.07309 -9.94857 -9.21783 -9.20836 -7.04321 -7.03285 -7.02947 -7.02861 -7.02043 -7.02003 -6.51953 -4.73570 -4.73518 -4.73356 -1.05790 -1.02283 -0.98256 -0.88146 -0.84394 -0.81274 -0.79610 -0.65414 -0.59209 -0.57987 -0.56243 -0.49864 -0.47294 -0.45187 -0.44708 -0.41584 -0.40660 -0.39915 -0.38631 -0.35250 -0.33115 -0.32830 -0.31551 -0.30243 -0.29953 -0.28676 -0.27870 -0.27111 -0.26715 -0.22815 -0.09396 -0.06021 -0.03358 -0.00737 0.02009 0.04518 0.06013 0.07179 0.08032 0.11522 0.13296 0.16466 0.17219 0.21983 0.23466 0.24991 0.27781 0.29574 0.31221 0.32574 0.35644 0.38228 0.39463 0.42494 0.44835 0.47242 0.48379 0.49535 0.49610 0.55663 0.56400 0.57293 0.60902 0.63045 0.64949 0.67035 0.68912 0.69664 0.70805 0.71550 0.73650 0.75863 0.77479 0.79081 0.81437 0.83195 0.85756 0.86084 0.88800 0.92488 0.97297 1.00029 1.03365 1.09163 1.12418 1.26991 1.37299 1.48486 1.60651 1.68718 4.51061 4.57742 4.68102 5.81594 5.83535 5.85058 5.86029 5.88625 5.92295 6.22212 8.62244 8.65085 22.32237 22.50604 31.39170 31.45162 41.45275 41.46314 41.52842 166.55297 217.49655 217.52309 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22399 0.97431 1.01189 1.08332 0.92766 1.78930 1.79852 1.80104 0.22787 0.22772 0.22730 0.75659 0.86855 0.90295 0.71711 0.89551 0.95049 0.74387 1.22396 0.97468 1.01109 1.09279 0.91890 1.80287 1.78965 1.79634 0.22691 0.22750 0.22706 0.92944 0.76713 0.84995 0.94270 0.66203 0.84289 0.74226 1.22729 0.95353 1.02680 1.02473 0.43028 1.83000 1.83093 1.83504 0.16404 0.16300 0.16350 0.58045 0.60654 0.61623 0.41064 0.35794 0.26568 1.13252 0.85916 0.96501 0.91325 1.01810 1.23635 1.11809 0.25068 0.37674 0.35866 1.13259 0.85906 0.96603 0.99052 1.18398 1.18819 1.00871 0.42771 0.42547 0.27952 1.13247 0.85920 0.97025 0.86024 1.27457 1.06470 1.07070 0.44336 0.23633 0.34512 1.15925 0.83106 0.80963 0.82716 0.93989 1.01423 1.13999 0.21330 0.33646 0.49038 1.15951 0.83070 0.86303 0.76104 0.86842 0.99235 1.12459 0.10535 0.22838 0.33305 1.17450 0.81436 0.80287 0.11694 0.83922 0.84101 0.81371 -0.02066 0.05727 0.10640 1.17436 0.81429 0.75640 0.67361 0.88055 0.95730 0.80527 0.14962 0.18076 0.10374 0.47809 0.16325 0.49426 0.18827 0.51617 0.25725 0.51307 0.25717 0.51012 0.21924 -2.6499 3.6466 3.2133 5.5358 -77.0897 -74.5925 -85.0664 -0.8519 4.6047 3.6374 1.8265 4.3237 -6.1502 -0.8519 4.6047 3.6374 -145.1282 3.7642 15.4527 -30.0397 -9.7517 -8.3532 -37.7304 4.7987 9.5388 -2.0071 -2325.3926 -462.6329 -380.6362 83.3701 170.8434 76.4805 5.8193 156.4811 -8.5176 -486.6314 -491.2847 -122.9600 -6.3908 37.0711 18.8753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.912761 AuxInfo=1/0/N:10,9,8,7,6,5,4,3;1;2/CRV:2.3,5.1,6.1,8.2;;/rA:15Cl0Cl0P2OO1O1NNC3CHHHHH/rB:;;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.499359 0.000000 2.273529 2.240188 0.000000 6.599159 5.978876 5.182606 0.000000 3.288267 3.234594 1.576139 5.783262 0.000000 5.064700 3.694631 3.016677 2.844180 3.347514 0.000000 2.982535 3.203315 1.740841 3.665283 2.869341 2.353497 0.000000 5.216189 5.069154 3.967858 1.433263 4.684069 2.349401 2.343152 0.000000 4.400532 3.821897 2.758291 2.429753 3.462130 1.255788 1.433587 1.385564 0.000000 7.373065 6.760020 5.760529 1.493869 5.974253 3.173758 4.451094 2.405155 3.128952 0.000000 2.766572 3.708324 2.385169 3.945787 3.655332 3.262512 1.025777 2.572503 2.162868 4.910442 0.000000 5.102425 5.508702 4.299214 2.060275 5.155435 3.281109 2.571105 1.021895 2.144698 3.094256 2.388993 0.000000 7.428654 7.309861 6.007967 2.147256 6.132644 3.800909 4.666197 2.665422 3.536383 1.104718 5.025425 3.095311 0.000000 8.384980 7.549603 6.745765 2.050955 6.983147 3.998756 5.428488 3.299692 4.067074 1.100965 5.855491 3.917672 1.815514 0.000000 7.147179 6.259296 5.305651 2.134980 5.314022 2.565820 4.270074 2.699752 2.910636 1.101866 4.932133 3.584533 1.821620 1.813096 0.000000 1.3842850 0.4005780 0.3656562 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 16153 LenC2= 2927 LenP2D= 9227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.00D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1674.47241117382 -1673.44795072311 1.024460450712 -1674.37824010322 -0.930289380110 -1674.88673283689 -0.508492733667 -1674.86926980784 0.017463029046 -1674.87772022860 -0.008450420761 -1674.90713465430 -0.029414425701 -1674.90779758589 -0.000662931581 -1674.90781502424 -0.000017438359 -1674.90781586011 -0.000000835868 -1674.90784618659 -0.000030326478 -1674.90784614858 0.000000038006 -1674.90784618029 -0.000000031704 -1674.90784643965 -0.000000259365 -1674.90784646316 -0.000000023507 -1674.90784646372 -0.000000000561 -1674.90784646377 -0.000000000047 -1674.90784646380 -0.000000000034 -1674.90784646380 0.000000000004 -1674.90784646 19 1.670945021324e+03 -5.742295105936e+03 1.509697674549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04254690e+00 1.43470077e+00 1.26421426e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 15 8 8 8 7 7 6 6 1 1 1 1 1 0.064568654 0.036318110 0.015079593 0.009179709 -0.079956215 0.050299632 -0.027295660 0.051644134 0.065709486 -0.023122736 -0.014098375 0.011258518 -0.016086931 -0.011478490 -0.130849898 -0.032378668 -0.049483366 -0.020729635 -0.014554376 0.009431835 0.003282407 0.038278389 0.000727299 0.002234310 0.007927937 0.058602680 0.017960978 -0.006989191 -0.008821881 0.002925341 0.002422974 -0.001608870 -0.000209850 0.006783005 0.007155873 -0.004235518 -0.002907165 0.006088318 -0.004417394 -0.005242870 -0.002592369 -0.005584707 -0.000583071 -0.001928683 -0.002723263 0.130849898 0.033583955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1674.97391472585 -1674.97397076534 -0.000056039491 -1674.97396727532 0.000003490018 -1674.97397162705 -0.000004351726 -1674.97420863999 -0.000237012945 -1674.97420642449 0.000002215500 -1674.97420898416 -0.000002559661 -1674.97420897507 0.000000009091 -1674.97420905754 -0.000000082470 -1674.97420906270 -0.000000005160 -1674.97420906361 -0.000000000915 -1674.97420906365 -0.000000000037 -1674.97420906368 -0.000000000029 -1674.97420906370 -0.000000000022 -1674.97420906 14 1.669566782303e+03 -5.616556814742e+03 1.447739759399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731223 -100.729785 -76.549565 -18.840804 -18.810287 -18.776177 -14.104370 -14.087436 -10.077103 -9.958757 -9.209404 -9.207789 -7.034993 -7.033935 -7.021921 -7.021529 -7.019907 -7.019817 -6.519631 -4.736211 -4.735753 -4.735212 -1.035484 -0.989362 -0.953323 -0.891459 -0.823647 -0.783082 -0.765575 -0.663318 -0.613619 -0.584729 -0.571434 -0.501596 -0.469048 -0.443056 -0.423743 -0.414848 -0.404953 -0.392471 -0.390193 -0.351912 -0.316932 -0.313261 -0.306797 -0.302017 -0.298818 -0.287430 -0.281079 -0.273721 -0.256245 -0.243032 -0.174298 -0.103260 -0.051114 -0.039018 -0.006010 0.021693 0.025796 0.058274 0.069021 0.104987 0.131382 0.154946 0.158748 0.215471 0.225841 0.259533 0.263638 0.290669 0.297124 0.314729 0.356047 0.378698 0.389863 0.412319 0.429720 0.440515 0.469968 0.493463 0.502758 0.550074 0.568278 0.580103 0.591578 0.627974 0.633712 0.662620 0.667521 0.677090 0.700628 0.708715 0.735781 0.746965 0.773767 0.787478 0.788867 0.809483 0.810382 0.851962 0.857439 0.900364 0.942474 1.000280 1.010835 1.074773 1.095849 1.215526 1.317068 1.423428 1.593477 1.644368 4.524854 4.597389 4.636474 5.810501 5.847983 5.853208 5.865540 5.867161 5.899097 6.129623 8.540475 8.563787 22.298665 22.491164 31.369483 31.416300 41.395061 41.439714 41.505478 166.478209 217.396900 217.429780 137.017128 137.017100 106.133031 29.118928 29.118246 29.117417 22.047103 22.045336 15.960642 15.958074 21.398735 21.398983 20.479972 20.479382 20.497779 20.498524 20.498768 20.498782 15.608207 14.674162 14.674850 14.676208 2.343048 2.576306 2.747786 2.252040 2.287267 2.894512 3.181662 1.830309 2.169724 1.995731 1.498869 1.985179 1.958808 1.546042 2.012385 1.598319 1.979268 2.110287 1.994301 1.815651 2.225560 2.250964 2.310881 2.276717 2.334356 2.457878 2.269161 2.299553 2.396542 2.266925 3.311527 2.778365 2.405223 2.842127 2.438354 2.094720 1.899943 1.921741 2.116524 1.572504 2.136442 0.983767 1.122168 1.224712 1.496172 1.758545 1.762372 1.822568 2.187130 2.469726 2.456229 2.675844 2.169403 2.667949 2.737174 2.406052 3.159384 2.336938 2.236200 3.109190 2.850975 2.612918 2.881683 2.737086 2.663569 2.804053 2.972600 3.133135 2.933375 2.818959 2.926548 3.099566 2.758613 2.964415 2.983882 3.040797 2.775856 2.938469 2.905850 2.888594 2.830537 2.691931 2.712031 2.746982 2.629012 3.535445 4.030548 4.799570 5.197672 5.105670 11.446931 11.474432 11.511358 16.593870 16.519053 16.517910 16.545062 16.531113 16.589767 25.266616 34.709391 34.728201 57.398505 57.391866 80.071673 80.074533 105.853677 105.845810 105.846403 431.356853 561.607044 561.643137 1.669566782303D+03 PT973.200S Sun Mar 4 04:41:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O O N N C C H H H H H -0.127967 -0.029749 0.771123 -0.228559 -0.461769 -0.256928 -0.761332 -0.266427 0.454386 -0.495896 0.358653 0.317473 0.226587 0.229760 0.270645 0.00000 -18.77618 -14.10437 -14.08744 -10.07710 -9.95876 -9.20940 -9.20779 -7.03499 -7.03393 -7.02192 -7.02153 -7.01991 -7.01982 -6.51963 -4.73621 -4.73575 -4.73521 -1.03548 -0.98936 -0.95332 -0.89146 -0.82365 -0.78308 -0.76558 -0.66332 -0.61362 -0.58473 -0.57143 -0.50160 -0.46905 -0.44306 -0.42374 -0.41485 -0.40495 -0.39247 -0.39019 -0.35191 -0.31693 -0.31326 -0.30680 -0.30202 -0.29882 -0.28743 -0.28108 -0.27372 -0.25625 -0.24303 -0.17430 -0.10326 -0.05111 -0.03902 -0.00601 0.02169 0.02580 0.05827 0.06902 0.10499 0.13138 0.15495 0.15875 0.21547 0.22584 0.25953 0.26364 0.29067 0.29712 0.31473 0.35605 0.37870 0.38986 0.41232 0.42972 0.44051 0.46997 0.49346 0.50276 0.55007 0.56828 0.58010 0.59158 0.62797 0.63371 0.66262 0.66752 0.67709 0.70063 0.70871 0.73578 0.74697 0.77377 0.78748 0.78887 0.80948 0.81038 0.85196 0.85744 0.90036 0.94247 1.00028 1.01083 1.07477 1.09585 1.21553 1.31707 1.42343 1.59348 1.64437 4.52485 4.59739 4.63647 5.81050 5.84798 5.85321 5.86554 5.86716 5.89910 6.12962 8.54047 8.56379 22.29866 22.49116 31.36948 31.41630 41.39506 41.43971 41.50548 166.47821 217.39690 217.42978 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73122 -100.72979 -76.54957 -18.84080 -18.81029 -18.77618 -14.10437 -14.08744 -10.07710 -9.95876 -9.20940 -9.20779 -7.03499 -7.03393 -7.02192 -7.02153 -7.01991 -7.01982 -6.51963 -4.73621 -4.73575 -4.73521 -1.03548 -0.98936 -0.95332 -0.89146 -0.82365 -0.78308 -0.76558 -0.66332 -0.61362 -0.58473 -0.57143 -0.50160 -0.46905 -0.44306 -0.42374 -0.41485 -0.40495 -0.39247 -0.39019 -0.35191 -0.31693 -0.31326 -0.30680 -0.30202 -0.29882 -0.28743 -0.28108 -0.27372 -0.25625 -0.24303 -0.17430 -0.10326 -0.05111 -0.03902 -0.00601 0.02169 0.02580 0.05827 0.06902 0.10499 0.13138 0.15495 0.15875 0.21547 0.22584 0.25953 0.26364 0.29067 0.29712 0.31473 0.35605 0.37870 0.38986 0.41232 0.42972 0.44051 0.46997 0.49346 0.50276 0.55007 0.56828 0.58010 0.59158 0.62797 0.63371 0.66262 0.66752 0.67709 0.70063 0.70871 0.73578 0.74697 0.77377 0.78748 0.78887 0.80948 0.81038 0.85196 0.85744 0.90036 0.94247 1.00028 1.01083 1.07477 1.09585 1.21553 1.31707 1.42343 1.59348 1.64437 4.52485 4.59739 4.63647 5.81050 5.84798 5.85321 5.86554 5.86716 5.89910 6.12962 8.54047 8.56379 22.29866 22.49116 31.36948 31.41630 41.39506 41.43971 41.50548 166.47821 217.39690 217.42978 0.39718 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00013 -0.00111 0.00000 -0.00017 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00064 0.00232 0.00240 -0.00647 0.02241 -0.02522 0.00568 -0.00796 -0.00439 0.00302 0.00417 -0.00335 0.00255 -0.00557 -0.00170 0.00419 0.00115 0.00124 0.00014 0.00103 0.00015 0.00043 -0.00034 -0.00032 -0.00007 -0.00002 0.00017 -0.00041 -0.00029 -0.00434 -0.00458 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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 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22396 0.97471 1.01235 1.08990 0.93302 1.79360 1.79169 1.80074 0.22890 0.22915 0.22823 0.79439 0.76935 0.88890 0.87340 0.81499 0.98442 0.74390 1.22393 0.97500 1.01194 1.09671 0.92725 1.80031 1.78967 1.79568 0.22807 0.22904 0.22845 0.88540 0.74611 0.82494 0.95875 0.76359 0.88669 0.74234 1.22718 0.95552 1.02674 1.02937 0.50638 1.82828 1.82800 1.83112 0.16621 0.16563 0.16484 0.53231 0.53371 0.57005 0.34686 0.38885 0.22285 1.13263 0.85906 0.97212 0.92867 0.89350 1.33308 1.10421 0.18311 0.43366 0.35406 1.13282 0.85892 0.98328 1.00264 1.16754 1.17127 0.93876 0.45753 0.44545 0.30647 1.13255 0.85914 0.97869 0.85436 1.28457 1.02822 1.06162 0.43949 0.23981 0.36059 1.15925 0.83112 0.81064 0.83615 0.93105 1.05270 1.10926 0.22798 0.37716 0.45131 1.15923 0.83114 0.83530 0.70099 0.87211 0.99322 1.18698 0.13504 0.19440 0.41005 1.17451 0.81455 0.80123 0.08324 0.82177 0.85182 0.81388 0.04517 0.04979 0.11630 1.17441 0.81430 0.75494 0.68177 0.85095 0.97306 0.79698 0.13990 0.19445 0.11096 0.47737 0.14872 0.48953 0.18978 0.51203 0.26729 0.51062 0.25148 0.50828 0.22077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O O N N C C H H H H H -0.175591 -0.115431 0.933772 -0.194110 -0.464680 -0.239042 -0.786619 -0.318468 0.427744 -0.491712 0.373913 0.320689 0.220675 0.237906 0.270953 0.00000 -1.32287585e+00 1.80413106e+00 9.64154275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3624 4.5856 2.4506 6.1919 -76.3210 -78.0910 -85.7344 -4.1351 5.7852 2.8107 3.7278 1.9578 -5.6856 -4.1351 5.7852 2.8107 -201.2415 -8.0077 5.4520 -49.5301 -7.3245 -12.1580 -44.5697 -0.8128 7.4801 -0.6763 -2667.3579 -593.9532 -411.6386 11.9327 159.6853 11.6539 15.7563 158.4612 -1.8226 -585.7024 -577.9229 -153.8696 -3.6005 41.2682 12.7325 0 -1674.9742091 3.41E-9 3.805E-5 2.7715494,1.4555565,-4.2271059,-3.0743208,4.3011358,2.0897101 C01 [X(C2H5Cl2N2O3P1)] -1.3228759 1.8041311 0.9641543 @ -0.000064123 -0.000091462 -0.000009460 0.000021790 -0.000049408 0.000027362 0.000057812 0.000134632 -0.000066370 -0.000044043 0.000008722 0.000021501 -0.000006115 0.000018493 0.000049440 -0.000010522 -0.000063032 -0.000028391 0.000003139 -0.000023712 -0.000034552 0.000006700 -0.000016017 -0.000025446 0.000025007 0.000077473 0.000017126 0.000004892 -0.000002268 -0.000009078 -0.000012639 -0.000014722 0.000027177 0.000008433 -0.000008053 0.000037405 0.000004602 0.000007943 0.000003944 0.000004121 0.000008793 -0.000000976 0.000000946 0.000012619 -0.000009682 201.912761 AuxInfo=1/0/N:10,9,8,7,6,5,4,3;1;2/CRV:2.3,5.1,6.1,8.2;;/rA:15Cl0Cl0P2OO1O1NNC3CHHHHH/rB:;;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266271 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H5Cl2N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.912761 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3;1;2/CRV:2.3,5.1,6.1,8.2;;/rA:15Cl0Cl0P2OO1O1NNC3CHHHHH/rB:;;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17402.inp" -scrdir="/scratch/" chk=000266271-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 000266271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 31 16 16 16 14 14 12 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000048 0.051511 0.016545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.462098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.2760636346 134 296 134 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.912761 AuxInfo=1/0/N:10,9,8,7,6,5,4,3;1;2/CRV:2.3,5.1,6.1,8.2;;/rA:15Cl0Cl0P2OO1O1NNC3CHHHHH/rB:;;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.499359 0.000000 2.273528 2.240188 0.000000 6.599159 5.978876 5.182606 0.000000 3.288267 3.234594 1.576140 5.783262 0.000000 5.064700 3.694631 3.016678 2.844179 3.347514 0.000000 2.982534 3.203315 1.740841 3.665283 2.869340 2.353498 0.000000 5.216190 5.069154 3.967858 1.433264 4.684069 2.349401 2.343152 0.000000 4.400532 3.821897 2.758290 2.429753 3.462130 1.255788 1.433587 1.385565 0.000000 7.373065 6.760020 5.760529 1.493868 5.974253 3.173758 4.451094 2.405155 3.128953 0.000000 2.766573 3.708324 2.385169 3.945787 3.655332 3.262512 1.025777 2.572503 2.162868 4.910442 0.000000 5.102426 5.508702 4.299214 2.060275 5.155435 3.281109 2.571105 1.021895 2.144698 3.094256 2.388993 0.000000 7.428654 7.309861 6.007968 2.147256 6.132643 3.800909 4.666197 2.665422 3.536384 1.104718 5.025426 3.095311 0.000000 8.384980 7.549603 6.745765 2.050955 6.983146 3.998756 5.428488 3.299692 4.067075 1.100965 5.855491 3.917671 1.815514 0.000000 7.147180 6.259296 5.305651 2.134980 5.314022 2.565820 4.270074 2.699752 2.910637 1.101866 4.932133 3.584533 1.821620 1.813096 0.000000 C2H5Cl2N2O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.912761 AuxInfo=1/0/N:10,9,8,7,6,5,4,3;1;2/CRV:2.3,5.1,6.1,8.2;;/rA:15Cl0Cl0P2OO1O1NNC3CHHHHH/rB:;;;s3;;s3;s4;s6s7s8;s4;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 1.3842853 0.4005780 0.3656562 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= 16153 LenC2= 2927 LenP2D= 9227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.00D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1674.51703333312 -1674.45134499712 0.065688335997 -1674.66029038717 -0.208945390049 -1673.00533932288 1.654951064285 -1674.87526235638 -1.869923033495 -1674.94468926894 -0.069426912565 -1674.96638153508 -0.021692266142 -1674.97295340880 -0.006571873715 -1674.97390626311 -0.000952854314 -1674.97398613550 -0.000079872382 -1674.97399037890 -0.000004243403 -1674.97424167529 -0.000251296393 -1674.97424121171 0.000000463581 -1674.97424150054 -0.000000288830 -1674.97424189440 -0.000000393856 -1674.97424198696 -0.000000092568 -1674.97424199785 -0.000000010886 -1674.97424199899 -0.000000001143 -1674.97424199905 -0.000000000058 -1674.97424199906 -0.000000000009 -1674.97424199907 -0.000000000011 -1674.97424200 21 1.669566820304e+03 -5.616557034553e+03 1.447739908616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 402653184 MDV= 361668378 LenX= 361668378 LenY= 361649981 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145437. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.88D-15 2.08D-09 XBig12= 2.58D+02 8.45D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.88D-15 2.08D-09 XBig12= 1.09D+02 1.68D+00. 45 vectors produced by pass 2 Test12= 8.88D-15 2.08D-09 XBig12= 9.58D-01 2.85D-01. 45 vectors produced by pass 3 Test12= 8.88D-15 2.08D-09 XBig12= 1.73D-03 9.10D-03. 41 vectors produced by pass 4 Test12= 8.88D-15 2.08D-09 XBig12= 1.43D-06 1.39D-04. 8 vectors produced by pass 5 Test12= 8.88D-15 2.08D-09 XBig12= 1.89D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 8.88D-15 2.08D-09 XBig12= 1.53D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 232 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.088 -4.893 95.232 -6.617 2.459 72.010 194.887 -19.016 224.950 -27.405 15.468 187.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.300S Sun Mar 4 04:43:14 2018 -100.73121 -100.72977 -76.54957 -18.84081 -18.81029 -18.77619 -14.10437 -14.08744 -10.07711 -9.95876 -9.20939 -9.20778 -7.03498 -7.03393 -7.02191 -7.02152 -7.01990 -7.01981 -6.51963 -4.73621 -4.73575 -4.73521 -1.03549 -0.98937 -0.95332 -0.89146 -0.82365 -0.78308 -0.76557 -0.66332 -0.61362 -0.58473 -0.57144 -0.50160 -0.46905 -0.44306 -0.42374 -0.41485 -0.40495 -0.39247 -0.39019 -0.35191 -0.31693 -0.31326 -0.30679 -0.30202 -0.29882 -0.28743 -0.28108 -0.27372 -0.25625 -0.24303 -0.17430 -0.10326 -0.05112 -0.03902 -0.00603 0.02168 0.02579 0.05827 0.06902 0.10499 0.13137 0.15497 0.15876 0.21548 0.22585 0.25945 0.26361 0.29062 0.29712 0.31472 0.35604 0.37870 0.38985 0.41230 0.42970 0.44049 0.46995 0.49346 0.50273 0.55009 0.56827 0.58010 0.59162 0.62797 0.63373 0.66262 0.66752 0.67711 0.70064 0.70873 0.73580 0.74696 0.77377 0.78747 0.78885 0.80947 0.81037 0.85198 0.85745 0.90037 0.94247 1.00028 1.01084 1.07475 1.09584 1.21553 1.31708 1.42338 1.59345 1.64433 4.52484 4.59739 4.63647 5.81052 5.84799 5.85322 5.86555 5.86717 5.89911 6.12963 8.54049 8.56380 22.29866 22.49117 31.36948 31.41630 41.39506 41.43971 41.50547 166.47821 217.39691 217.42979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O O N N C C H H H H H -0.175559 -0.115411 0.933650 -0.194100 -0.464645 -0.238972 -0.786517 -0.318533 0.427656 -0.491673 0.373914 0.320688 0.220663 0.237896 0.270942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl P O O O N N C C -0.175559 -0.115411 0.933650 -0.194100 -0.464645 -0.238972 -0.412603 0.002156 0.427656 0.237828 0.00000 -1.49030509e+00 -1.73097276e+00 -8.46850638e-01 1.27088258e+02 -4.89293028e+00 9.52323550e+01 -6.61734804e+00 2.45859230e+00 7.20100501e+01 -0.0025 -0.0024 -0.0016 2.0985 6.2175 9.3706 36.0957 45.4586 68.6231 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 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 36.0243 45.4504 68.6179 97.4996 120.6917 141.1230 154.7733 186.8325 193.8920 224.3865 256.9855 277.4091 308.2231 329.1529 407.1205 419.6259 480.8604 512.6815 683.8084 723.6530 794.6766 863.4158 966.1940 1032.5748 1073.0578 1107.3547 1154.2954 1182.5127 1351.8594 1407.9818 1426.0219 1439.7655 1477.2227 1649.9364 2990.8178 3105.9521 3136.3151 3509.6437 3540.8635 8.2245 4.4280 5.6197 7.5167 4.0638 10.8683 3.1541 7.1677 1.4925 16.3810 2.4502 12.5701 2.3474 5.3068 11.0325 4.7981 5.4060 1.5264 8.7064 7.9528 6.8901 6.3631 7.2055 5.2921 17.1183 1.2475 1.5307 2.0669 1.4812 1.2156 1.4505 1.0541 1.0540 8.3756 1.0290 1.1050 1.1052 1.0777 1.0802 0.0063 0.0054 0.0156 0.0421 0.0349 0.1275 0.0445 0.1474 0.0331 0.4859 0.0953 0.5699 0.1314 0.3388 1.0774 0.4978 0.7365 0.2364 2.3986 2.4537 2.5636 2.7948 3.9632 3.3245 11.6133 0.9013 1.2016 1.7028 1.5948 1.4199 1.7379 1.2874 1.3551 13.4338 5.4229 6.2806 6.4050 7.8213 7.9797 1.1120 4.2485 0.7929 8.8215 7.8563 4.2331 0.7939 4.9309 4.8846 5.9568 52.9442 3.0582 13.2822 16.4887 73.1209 32.2438 73.3263 319.7129 25.2545 11.3635 58.6646 10.2260 23.7782 160.1856 109.4121 7.7532 17.2020 55.5688 219.3508 60.9824 151.5379 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