Gaussian 09 GINC-KIMIK2028 CBGUSER 000066174 EM64L-G09RevD.01 31-May-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 123.5199 0 1 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25292.inp" -scrdir="/scratch/" chk=000066174.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 000066174 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 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 (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 2 3 3 3 4 5 5 6 6 7 8 7 4 8 4 12 13 5 6 9 7 10 8 11 1.7149 1.3518 1.3519 1.4167 1.0125 1.0127 1.3856 1.3905 1.0851 1.3905 1.0867 1.3856 1.0859 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 4 4 12 2 2 3 4 4 6 5 5 7 1 1 6 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 12 13 13 3 5 5 6 9 9 7 10 10 6 8 8 7 11 11 116.3692 116.9827 118.423 118.2525 118.7344 124.0378 117.2277 117.9108 121.9528 120.1364 119.7333 119.3827 120.884 121.0318 121.0661 117.902 124.0468 114.4994 121.4538 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 8 8 4 4 12 12 13 13 2 2 3 3 4 4 9 9 5 5 10 10 1 1 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 5 7 11 2 5 2 5 6 9 6 9 7 10 7 10 1 8 1 8 2 11 2 11 -179.931 0.0 -0.0197 179.9721 -0.434 179.6303 -152.0212 28.0431 0.0139 -179.9364 179.9458 -0.0045 -0.0088 -179.968 179.9424 -0.0167 -179.9075 -0.0089 0.051 179.9497 179.9229 -0.0683 0.0243 -179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 66 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9773 LenC2= 1856 LenP2D= 6851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.50D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.01453 0.02211 0.02218 0.02245 0.02248 0.02261 0.02283 0.02320 0.03507 0.15496 0.15996 0.16002 0.16033 0.16126 0.20503 0.22364 0.24509 0.24983 0.25417 0.27783 0.35220 0.35362 0.35487 0.42906 0.44164 0.45482 0.45694 0.45799 0.47770 0.50814 0.53429 0.56708 RFO step: Lambda=-4.93463764D-06. 1 2 3 0.00174574 0.00000801 0.00000000 0.00020025 0.00020009 0.00020009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.45342 2.59581 2.57187 2.61499 1.92242 1.91792 2.70236 2.65632 2.06916 2.66748 2.06685 2.65929 2.06895 2.06951 2.05805 2.12921 2.09587 2.02017 2.13198 2.13103 2.07122 2.10879 2.10317 2.06881 2.10791 2.10647 2.09495 2.09466 2.09357 2.13128 2.03613 2.11578 -3.14138 0.00051 -0.00030 3.14069 -0.00351 3.13779 -3.13303 0.00827 -0.00028 -3.14147 -3.14155 0.00044 -0.00017 -3.14146 3.14103 -0.00027 3.14133 0.00037 -0.00056 -3.14152 -3.14110 0.00112 -0.00014 -3.14110 -0.00125 -0.00025 0.00030 0.00034 0.00011 0.00011 0.00015 0.00015 0.00001 0.00039 0.00008 0.00030 0.00009 0.00003 0.00010 -0.00013 0.00003 0.00004 0.00002 -0.00006 0.00004 0.00006 -0.00009 0.00011 -0.00009 -0.00002 0.00023 0.00011 -0.00034 0.00016 -0.00008 -0.00008 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00475 -0.00075 0.00045 0.00148 -0.00015 0.00018 -0.00108 0.00023 -0.00018 0.00035 0.00013 0.00029 0.00018 -0.00076 -0.00016 -0.00219 -0.00023 0.00097 0.00077 -0.00181 -0.00024 0.00077 -0.00054 0.00054 -0.00098 0.00042 0.00083 0.00044 -0.00127 0.00092 -0.00100 0.00007 0.00030 0.00053 -0.00074 -0.00024 0.00689 0.00665 -0.00300 -0.00324 0.00044 -0.00065 0.00071 -0.00038 -0.00119 0.00044 -0.00010 0.00153 0.00180 0.00101 0.00017 -0.00062 -0.00082 -0.00134 -0.00003 -0.00055 -0.00157 -0.00016 0.00025 -0.00010 0.00039 0.00012 0.00090 0.00007 0.00012 0.00060 0.00011 0.00038 0.00007 0.00042 0.00031 0.00000 -0.00027 -0.00039 -0.00061 0.00100 0.00024 0.00000 -0.00024 0.00029 0.00009 -0.00038 0.00047 0.00017 -0.00064 0.00031 0.00022 -0.00053 -0.00093 -0.00119 0.00103 0.00162 -0.00136 -0.00109 -0.00534 -0.00508 -0.00014 0.00020 -0.00042 -0.00008 0.00161 -0.00090 0.00127 -0.00125 -0.00224 -0.00179 0.00028 0.00072 0.00092 0.00030 0.00047 -0.00015 -0.00632 -0.00091 0.00070 0.00138 0.00024 0.00030 -0.00018 0.00029 -0.00006 0.00095 0.00024 0.00066 0.00025 -0.00034 0.00101 -0.00132 0.00037 0.00061 0.00018 -0.00079 0.00000 0.00078 -0.00078 0.00084 -0.00088 0.00005 0.00130 0.00061 -0.00191 0.00123 -0.00078 -0.00046 -0.00064 -0.00066 0.00029 0.00138 0.00554 0.00555 -0.00834 -0.00832 0.00030 -0.00045 0.00028 -0.00046 0.00043 -0.00046 0.00117 0.00028 -0.00044 -0.00078 0.00045 0.00010 0.00009 -0.00104 0.00044 -0.00070 3.44710 2.59490 2.57257 2.61637 1.92266 1.91823 2.70217 2.65661 2.06910 2.66843 2.06710 2.65995 2.06920 2.06917 2.05906 2.12789 2.09624 2.02077 2.13216 2.13025 2.07122 2.10957 2.10240 2.06964 2.10702 2.10652 2.09625 2.09527 2.09167 2.13251 2.03535 2.11532 3.14116 -0.00015 -0.00001 -3.14112 0.00203 -3.13984 -3.14137 -0.00006 0.00003 3.14127 -3.14127 -0.00002 0.00026 3.14126 -3.14099 0.00002 3.14089 -0.00042 -0.00012 -3.14142 -3.14101 0.00008 0.00030 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001246 0.000209 0.006875 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.547369e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 5 5 6 6 7 8 7 4 8 4 12 13 5 6 9 7 10 8 11 1.8275 1.3736 1.361 1.3838 1.0173 1.0149 1.43 1.4057 1.095 1.4116 1.0937 1.4072 1.0948 -DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 4 4 12 2 2 3 4 4 6 5 5 7 1 1 6 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 12 13 13 3 5 5 6 9 9 7 10 10 6 8 8 7 11 11 118.5741 117.9174 121.9945 120.0845 115.747 122.1537 122.0993 118.672 120.8249 120.503 118.5339 120.7742 120.6919 120.0317 120.0154 119.9529 122.1133 116.6616 121.225 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 4 4 12 12 13 13 2 2 3 3 4 4 9 9 5 5 10 10 1 1 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 5 7 11 2 5 2 5 6 9 6 9 7 10 7 10 1 8 1 8 2 11 2 180.0122 0.0291 -0.0172 -180.0519 -0.201 -180.2179 -179.5094 0.4737 -0.0158 180.0072 -179.9978 0.0252 -0.0096 180.0075 -180.0325 -0.0153 179.985 0.0211 -0.0321 -179.996 -179.9719 0.0644 -0.008 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.983445 0.000000 5.859846 2.382419 0.000000 4.443164 1.351830 1.416709 0.000000 3.993957 2.417440 2.392280 1.385551 0.000000 2.707872 2.795221 3.660568 2.378428 1.390500 0.000000 1.714858 2.417574 4.145301 2.728746 2.405146 1.390467 0.000000 2.704199 1.351866 3.599163 2.297468 2.728544 2.378293 1.385554 0.000000 4.858285 3.397770 2.629955 2.165333 1.085141 2.150843 3.390426 3.813615 0.000000 2.882735 3.881878 4.533500 3.366174 2.144124 1.086725 2.160005 3.375774 2.468511 0.000000 2.888518 2.055297 4.435697 3.257211 3.813244 3.379308 2.160826 1.085907 4.898025 4.300456 0.000000 6.387710 2.541810 1.012481 2.081780 3.294747 4.454155 4.701733 3.883366 3.635911 5.402955 4.528221 0.000000 6.400669 3.249346 1.012669 2.097210 2.605476 3.972473 4.704157 4.364845 2.445637 4.683847 5.269773 1.738186 0.000000 5.7746790 0.9991360 0.8522440 -9.94072 -9.92798 -9.91637 -9.19073 -7.01613 -7.00240 -7.00208 -0.89852 -0.83244 -0.80920 -0.73700 -0.67536 -0.59667 -0.56721 -0.49314 -0.48853 -0.44507 -0.42948 -0.40676 -0.38608 -0.36762 -0.35496 -0.32925 -0.27932 -0.26683 -0.25900 -0.21770 -0.19019 -0.06314 -0.03322 0.02297 0.06329 0.09203 0.10621 0.12725 0.15021 0.15651 0.16254 0.19858 0.21822 0.24780 0.26176 0.28590 0.29164 0.31800 0.32711 0.33679 0.34674 0.37948 0.38641 0.39476 0.39819 0.41969 0.42675 0.45035 0.47550 0.50125 0.52280 0.57690 0.61252 0.62017 0.64517 0.64645 0.65896 0.68754 0.72299 0.72481 0.75845 0.85147 0.89723 0.91065 0.93836 0.95841 0.98105 1.04527 1.07420 1.16483 1.23656 1.33040 1.38338 1.49478 5.87014 5.89972 5.90123 8.86096 22.27587 22.47340 22.56900 22.63224 22.73947 31.46196 31.54536 217.77938 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 O|O|O|O|O|O|O|O|O|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 -100.70954 -14.00915 -14.00095 -9.97991 -9.95601 -9.94072 -9.92798 -9.91637 -9.19073 -7.01613 -7.00240 -7.00208 -0.89852 -0.83244 -0.80920 -0.73700 -0.67536 -0.59667 -0.56721 -0.49314 -0.48853 -0.44507 -0.42948 -0.40676 -0.38608 -0.36762 -0.35496 -0.32925 -0.27932 -0.26683 -0.25900 -0.21770 -0.19019 -0.06314 -0.03322 0.02297 0.06329 0.09203 0.10621 0.12725 0.15021 0.15651 0.16254 0.19858 0.21822 0.24780 0.26176 0.28590 0.29164 0.31800 0.32711 0.33679 0.34674 0.37948 0.38641 0.39476 0.39819 0.41969 0.42675 0.45035 0.47550 0.50125 0.52280 0.57690 0.61252 0.62017 0.64517 0.64645 0.65896 0.68754 0.72299 0.72481 0.75845 0.85147 0.89723 0.91065 0.93836 0.95841 0.98105 1.04527 1.07420 1.16483 1.23656 1.33040 1.38338 1.49478 5.87014 5.89972 5.90123 8.86096 22.27587 22.47340 22.56900 22.63224 22.73947 31.46196 31.54536 217.77938 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00155 0.00000 0.00001 0.00338 0.01903 0.02009 -0.01187 0.01502 0.00171 -0.00915 0.00300 -0.00364 -0.00797 0.00670 0.00371 -0.00023 0.00189 -0.00220 -0.00005 -0.00003 0.00001 0.00001 0.00045 -0.00005 0.00002 0.00014 -0.01157 0.00197 0.00024 0.00146 -0.00100 -0.00105 0.00171 -0.00684 0.00038 -0.00552 0.00140 0.00019 0.00269 -0.00367 -0.00036 -0.00529 0.00279 0.00294 0.00089 0.00271 0.00031 0.00628 0.00192 -0.00324 -0.00505 0.00388 0.00820 0.00480 -0.00363 -0.00174 -0.00084 -0.00246 -0.00141 0.00419 -0.00027 -0.00033 0.00233 -0.00020 -0.00474 -0.00521 0.00618 0.00053 -0.00060 0.00043 0.00406 -0.02257 0.00905 0.01391 -0.00452 -0.00338 -0.00497 0.00000 -0.00020 0.00454 0.11071 -0.00059 0.00001 -0.00003 -0.00029 -0.00031 -0.00020 0.00013 -1.51605 0.67118 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.32929 -0.00440 0.00000 0.00004 0.01011 0.05715 0.06035 -0.03572 0.04524 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0.00004 -0.00547 -0.01052 0.01445 0.00413 -0.01713 0.01683 -0.03612 0.09980 0.03409 0.10585 0.07500 -0.01944 0.01796 -0.01665 -0.05946 -0.02587 0.00118 -0.00164 -0.01859 -0.00898 -0.01920 0.05031 0.16187 -0.27887 -1.27287 -0.13172 -0.85340 -0.92549 -0.23381 -0.73436 0.56126 0.20892 0.09376 0.93251 0.39154 0.35034 -0.40152 -0.13253 -0.04962 0.14140 -0.22391 0.23537 0.09197 0.00629 -0.27929 -0.22867 0.27675 -0.29366 0.40658 -0.09892 -0.51725 -0.42945 -0.45554 0.01861 -0.31288 0.00203 0.19959 0.01850 0.43042 -1.01246 -1.77956 -0.71567 0.81600 -0.05426 -1.04951 0.78047 -0.32339 -0.51454 -0.45243 -0.12539 0.03295 -0.14777 0.61875 -0.46428 -0.00634 -0.00749 0.00245 -0.06015 -0.02697 0.03142 -0.00575 -0.01021 -0.02268 -0.02282 -0.00155 -0.01246 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74381 1.22405 0.97429 1.00992 1.08752 0.92472 1.78287 1.80352 1.80269 0.22825 0.22683 0.22756 0.67840 0.93806 0.92025 0.52006 0.95086 0.96556 1.15970 0.83039 0.88711 0.72151 0.98233 1.09179 0.87438 -0.01229 0.19261 0.29385 1.15912 0.83130 0.82057 0.75906 0.94196 1.00201 1.19169 0.19585 0.19616 0.53609 1.17440 0.81422 0.77842 0.24371 0.84789 0.92313 0.79133 -0.05691 0.12410 0.19248 1.17427 0.81418 0.75203 0.47547 0.92686 0.93063 0.80832 0.06377 0.11822 0.24755 1.17438 0.81410 0.75966 0.46701 0.93482 0.93981 0.75047 -0.01810 0.06795 0.21656 1.17426 0.81406 0.74878 0.57848 0.80299 0.96507 0.87320 -0.08405 -0.03834 0.26418 1.17437 0.81411 0.76573 0.47158 0.87664 0.96536 0.76741 0.17289 0.14822 0.20569 0.51710 0.24414 0.51593 0.22581 0.51820 0.21965 0.49414 0.18969 0.49882 0.20076 -2.2913 2.0835 -0.7965 3.1977 -47.6102 -49.8345 -56.1293 -2.7048 2.8816 -0.7565 3.5811 1.3568 -4.9380 -2.7048 2.8816 -0.7565 -102.0648 9.1120 0.4015 -17.1270 1.3733 -9.5474 -16.7435 -1.4401 -0.1620 2.4604 -1149.2258 -274.4936 -59.9243 10.9225 31.0123 -8.7279 0.0145 -1.0722 0.1952 -237.2994 -233.7902 -64.0499 -7.7144 0.8638 1.5481 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 4.092955 0.000000 5.974432 2.335213 0.000000 4.593028 1.373642 1.383794 0.000000 4.113591 2.454116 2.462304 1.430025 0.000000 2.813228 2.836372 3.721705 2.439216 1.405665 0.000000 1.827472 2.422559 4.148520 2.766099 2.421576 1.411569 0.000000 2.809419 1.360975 3.585505 2.351061 2.785682 2.440575 1.407233 0.000000 4.989309 3.440006 2.736279 2.201951 1.094954 2.176534 3.422692 3.880311 0.000000 2.954941 3.930047 4.631210 3.441701 2.178394 1.093731 2.182849 3.436091 2.521063 0.000000 2.960339 2.094793 4.429712 3.327093 3.880218 3.441307 2.185491 1.094839 4.974599 4.354395 0.000000 6.469869 2.479993 1.017300 2.065910 3.364195 4.504611 4.682225 3.837603 3.744343 5.486388 4.484942 0.000000 6.608366 3.277679 1.014921 2.105517 2.704280 4.093287 4.791518 4.441091 2.554031 4.843141 5.356266 1.760704 0.000000 5.5595288 0.9549006 0.8149292 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= 97 97 97 97 97 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 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= 1953 NPrTT= 9773 LenC2= 1853 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.61D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.475709230868 -762.505884514242 -0.030175283374 -762.584786336451 -0.078901822209 -762.580049864444 0.004736472006 -762.599609538446 -0.019559674002 -762.601208631946 -0.001599093500 -762.601253117611 -0.000044485665 -762.601267380397 -0.000014262785 -762.601268858320 -0.000001477923 -762.601267285315 0.000001573005 -762.601267403395 -0.000000118080 -762.601267335043 0.000000068352 -762.601267489162 -0.000000154118 -762.601267495613 -0.000000006452 -762.601267495894 -0.000000000281 -762.601267495921 -0.000000000026 -762.601267495926 -0.000000000005 -762.601267496 17 7.603745798532e+02 -2.595615807509e+03 6.738436394359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.01455577e-01 8.19714941e-01 -3.13353087e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 7 7 6 6 6 6 6 1 1 1 1 1 0.048358137 -0.001633139 -0.000113845 -0.004373134 -0.005337111 0.001102977 0.018173220 -0.008389138 -0.000504323 -0.050949436 -0.006634039 -0.002251674 0.016265506 0.021594205 -0.000958712 0.001175857 0.021243617 -0.000764193 -0.026359471 0.000936135 -0.000050941 -0.002365906 -0.023325108 0.001789000 -0.003805708 0.004294859 0.000996027 0.004265822 0.004157348 0.000103369 0.005941150 -0.005213257 0.000053474 -0.002994054 -0.005369628 -0.000735417 -0.003331983 0.003675256 0.001334259 0.050949436 0.014381318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.612628816155 -762.612704199592 -0.000075383437 -762.612703717527 0.000000482064 -762.612705403021 -0.000001685494 -762.612683565717 0.000021837304 -762.612683263926 0.000000301791 -762.612683744876 -0.000000480951 -762.612683788899 -0.000000044023 -762.612683803532 -0.000000014632 -762.612683803610 -0.000000000078 -762.612683803702 -0.000000000092 -762.612683803699 0.000000000004 -762.612683804 12 7.598694135400e+02 -2.579538712982e+03 6.661854371590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 O O O O O O O O O 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 -100.701179 -14.019700 -14.001981 -9.989410 -9.961423 -9.946309 -9.934282 -9.923939 -9.180035 -7.005886 -6.991907 -6.991843 -0.893597 -0.827927 -0.783939 -0.729036 -0.671924 -0.591534 -0.567879 -0.498612 -0.491649 -0.437355 -0.425522 -0.406135 -0.380008 -0.368917 -0.350220 -0.319276 -0.270818 -0.266363 -0.258805 -0.216395 -0.190297 -0.065206 -0.035895 -0.015215 0.057110 0.083738 0.098972 0.115544 0.142615 0.149437 0.158502 0.194301 0.213660 0.241349 0.261038 0.281567 0.286583 0.319455 0.331528 0.334882 0.345553 0.372804 0.382949 0.387706 0.394200 0.406596 0.422921 0.440904 0.464661 0.504343 0.510236 0.550085 0.594836 0.607478 0.640348 0.642054 0.660239 0.690372 0.726150 0.731927 0.786364 0.848107 0.887752 0.902351 0.930229 0.951081 0.976181 1.058297 1.093104 1.160337 1.223855 1.323971 1.373395 1.487372 5.877545 5.905950 5.909962 8.804924 22.271442 22.466759 22.553407 22.614322 22.712086 31.454578 31.541225 217.706850 137.016941 22.046307 22.046331 15.958242 15.956172 15.955374 15.955595 15.955337 21.398317 20.479250 20.497921 20.497648 1.840093 1.922547 2.485060 1.924753 2.110433 1.524592 1.813730 1.297719 1.421833 1.651424 1.640982 1.385480 1.112940 1.518023 1.752350 1.500451 2.384414 1.603018 1.661081 1.892762 1.727588 1.559487 1.716763 2.693500 1.342747 1.952432 1.289421 1.263225 1.441176 1.538739 1.415589 1.133125 1.288536 1.333892 1.278743 1.001671 1.446099 1.339367 1.646453 1.446285 2.047597 2.241563 2.322627 2.163664 1.465550 2.469271 1.573956 2.436528 2.143638 2.027732 2.422364 2.981982 3.225019 1.906598 2.078560 2.941195 2.020286 3.217195 2.836652 2.719082 2.857034 2.802917 2.994000 2.613436 3.046549 2.965580 2.811174 3.541013 2.479475 2.663057 3.061391 3.198350 3.110674 3.956401 16.519018 16.516683 16.579276 34.859791 57.407847 57.407833 57.399304 57.393964 57.385918 80.070607 80.070972 561.915605 7.598694135400D+02 PT257S 2017-05-31T00:45:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.009217 -0.021384 -0.633813 0.167251 -0.311304 -0.106671 -0.098631 -0.361992 0.238757 0.258263 0.262151 0.316165 0.300423 0.00000 -9.94631 -9.93428 -9.92394 -9.18003 -7.00589 -6.99191 -6.99184 -0.89360 -0.82793 -0.78394 -0.72904 -0.67192 -0.59153 -0.56788 -0.49861 -0.49165 -0.43736 -0.42552 -0.40614 -0.38001 -0.36892 -0.35022 -0.31928 -0.27082 -0.26636 -0.25881 -0.21640 -0.19030 -0.06521 -0.03590 -0.01522 0.05711 0.08374 0.09897 0.11554 0.14261 0.14944 0.15850 0.19430 0.21366 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-0.00059 -0.14385 0.03199 -0.31469 -0.15450 0.04914 0.14579 -0.00350 0.04908 -0.09062 -0.05960 -0.06488 -0.00001 0.00025 0.00002 0.00011 -0.00002 -0.00007 -0.00002 -0.00011 -0.00018 0.00000 0.00000 0.00000 0.05396 0.09366 0.02846 -0.02763 -0.06786 -0.06010 -0.06919 -0.06458 -0.19659 -0.06343 -0.13152 -0.05148 -0.00015 0.06664 -0.00317 0.00018 -0.00919 0.00022 0.00013 -0.01548 -0.00036 -0.00010 0.00043 -0.00819 -0.10820 0.00079 0.10497 0.08047 -0.03701 -0.02194 -0.04710 0.02837 -0.03175 0.07491 0.00039 0.10340 0.00491 0.00007 0.01533 0.00048 0.05231 0.16719 0.01116 0.02453 -0.00019 -0.02801 -0.00021 -0.11097 0.08703 -0.00164 -0.10858 -0.09855 -0.10849 -0.02848 -0.00121 0.07778 -0.04729 0.00018 0.13468 0.14353 -0.20581 -0.24184 -0.27039 -0.21550 0.74972 -0.19871 -0.00582 -0.03716 -0.87456 0.27845 -0.22797 0.43930 -0.38802 0.38773 0.00000 0.00041 0.00067 0.01489 0.00320 -0.00243 0.00110 0.00573 -0.00347 -0.01180 0.00744 0.00284 0.00003 0.00025 -0.00015 -0.00011 0.00044 0.00085 0.00073 0.00082 0.00081 -0.00016 0.00000 -0.00012 0.01115 0.01059 -0.00337 -0.01688 -0.01435 -0.02214 -0.02756 -0.03276 -0.09137 -0.02780 -0.08802 -0.02545 0.00002 0.06271 0.00864 -0.00010 -0.01790 -0.00021 0.00006 -0.05846 0.00007 -0.00092 0.00064 -0.09364 -0.69793 0.00867 1.24850 1.34508 -0.15270 0.05085 -0.75209 -0.34439 0.16788 0.79056 0.00308 0.42182 -0.34295 0.00023 0.22862 0.00250 0.19991 0.30272 0.36918 0.26233 -0.00006 -0.20318 0.00067 -0.18588 0.29279 0.00558 -0.07598 0.22182 -0.10940 -0.13844 -0.00469 0.02505 -0.09428 -0.00038 0.75452 -0.29322 2.21529 0.24619 0.50553 0.20636 -1.69335 0.22052 -0.23959 -0.34498 -0.07948 -0.07633 -0.01298 -0.40058 0.35420 -0.44058 0.00002 0.01857 0.01247 -0.05847 -0.04883 0.02143 -0.01895 -0.02930 0.00679 -0.01778 -0.00082 -0.01169 -0.00001 0.00022 -0.00013 -0.00015 -0.00002 -0.00016 -0.00021 0.00000 -0.00015 0.00003 0.00000 0.00002 0.05120 0.10027 0.03696 -0.01044 -0.07602 0.03911 -0.09799 0.18809 0.05812 0.13253 0.09102 -0.02497 0.00037 -0.03424 0.04275 -0.00018 0.00232 0.00007 0.00008 -0.01494 -0.00054 -0.00002 0.00091 -0.01501 -0.11635 -0.00017 -0.05543 -0.04851 0.08895 -0.00550 -0.00668 -0.02844 0.04760 0.11749 0.00064 -0.01552 -0.09582 -0.00043 0.02354 -0.00073 -0.00958 -0.00241 0.04645 0.07187 -0.00024 -0.16338 0.00014 0.00686 0.22111 0.00025 -0.06395 -0.02603 -0.02850 0.05196 -0.00400 0.17481 -0.11919 0.00012 0.10659 0.08836 0.26512 0.22075 -0.54524 0.11681 0.50499 -0.37118 0.03572 0.11167 0.96298 -0.16985 -0.04077 0.04910 -0.37148 0.46338 -0.00003 -0.00439 -0.00177 0.01284 0.01192 0.00027 -0.00005 0.00043 0.00918 -0.00604 0.01537 0.00235 0.00003 0.00045 0.00022 -0.00079 0.00035 0.00044 0.00073 -0.00020 0.00079 -0.00008 0.00000 0.00005 -0.00490 0.01481 0.00969 0.00854 -0.01582 0.02090 -0.03773 0.10333 0.02582 0.10373 0.06954 -0.01583 0.00029 -0.03460 0.06504 -0.00042 0.00093 0.00002 -0.00030 -0.01786 -0.00045 0.00124 0.00314 -0.15492 -1.31179 0.00225 -1.22057 -0.74027 0.38452 -0.66557 -0.16157 0.26729 0.31535 1.01151 0.00526 0.26363 -0.34852 -0.00103 -0.14869 -0.00093 0.28630 0.36918 -0.19202 0.19257 0.00034 -0.30920 0.00031 -0.18072 0.36321 -0.00278 -0.36904 -0.32636 -0.12636 0.15662 0.00507 0.15756 0.15423 -0.00102 -0.62787 0.39820 -2.19902 -1.01245 0.65657 -0.71136 -1.10334 0.93607 0.35116 -0.49461 0.31664 -0.29952 0.00853 -0.31575 0.56328 -0.41948 -0.00011 -0.00902 0.00735 -0.05445 -0.01146 0.04531 -0.01420 -0.01056 -0.01302 -0.02318 0.00357 -0.01130 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22402 0.97457 1.01045 1.08725 0.93121 1.78157 1.80315 1.80276 0.22898 0.22729 0.22793 0.65346 0.92822 0.91682 0.57194 0.97110 0.98623 1.15972 0.83040 0.88543 0.73075 0.97912 1.07778 0.87906 0.01503 0.20197 0.30477 1.15904 0.83138 0.81647 0.74266 0.95010 0.99321 1.21336 0.18103 0.19821 0.55033 1.17444 0.81426 0.77855 0.25070 0.84816 0.90924 0.78372 -0.05153 0.11304 0.18795 1.17432 0.81425 0.74960 0.49447 0.91088 0.91203 0.81241 0.05862 0.11877 0.26331 1.17442 0.81415 0.76077 0.48474 0.92413 0.93326 0.74688 -0.01631 0.05897 0.22127 1.17444 0.81407 0.74569 0.62455 0.74548 0.94546 0.86361 -0.05870 -0.06636 0.26680 1.17442 0.81415 0.76652 0.49267 0.86735 0.95819 0.76108 0.15510 0.14137 0.20976 0.51308 0.26107 0.51115 0.23050 0.51293 0.22839 0.48739 0.18233 0.49426 0.19314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.070774 -0.064028 -0.635784 0.191458 -0.308675 -0.102291 -0.055038 -0.340617 0.225845 0.258356 0.258679 0.330271 0.312598 0.00000 -1.31444034e+00 8.39790054e-01 -5.01388620e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3410 2.1345 -0.1274 3.9667 -46.6708 -49.3248 -56.9538 -3.0002 0.4351 -0.2014 4.3123 1.6584 -5.9707 -3.0002 0.4351 -0.2014 -120.5797 8.8360 1.9296 -18.8991 3.8417 -1.6430 -17.4850 -1.6086 0.3208 0.2309 -1182.1399 -281.3628 -61.5943 5.0586 -8.3364 -5.9626 0.4860 -16.9221 1.6850 -244.2948 -248.0081 -66.6739 -0.1832 -4.1247 2.6433 0 -762.6126838 8.913E-9 4.079E-4 3.2061068,1.232953,-4.4390598,-2.2305797,0.3235104,-0.1497504 C01 [X(C5H5Cl1N2)] -1.3144403 0.8397901 -0.0501389 @ -0.001245721 0.000012103 -0.000031486 -0.000408680 0.000152412 0.000026438 -0.000260809 -0.000116681 -0.000098125 0.000403374 -0.000314350 -0.000072115 -0.000163583 0.000133122 0.000026725 -0.000278982 0.000112367 0.000021574 0.002038796 -0.000127501 0.000018982 -0.000116305 0.000044276 0.000070713 0.000059170 0.000044262 -0.000007041 0.000012953 0.000085136 -0.000010452 0.000040320 -0.000077392 -0.000030410 -0.000083290 -0.000084833 0.000032629 0.000002759 0.000137079 0.000052568 123.5199 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066174 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.5199 0 1 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23496.inp" -scrdir="/scratch/" chk=000066174-Freq.chk nprocshared=4 mem=7GB #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 000066174 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 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 (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| 0.002033 0.000407 0.008519 0.002169 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.442802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.8711863372 98 224 98 33 33 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 0 123.5199 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 4.092954 0.000000 5.974432 2.335213 0.000000 4.593028 1.373642 1.383794 0.000000 4.113592 2.454115 2.462304 1.430025 0.000000 2.813228 2.836371 3.721705 2.439216 1.405666 0.000000 1.827472 2.422559 4.148521 2.766098 2.421577 1.411568 0.000000 2.809419 1.360975 3.585506 2.351060 2.785683 2.440575 1.407234 0.000000 4.989309 3.440005 2.736279 2.201951 1.094953 2.176535 3.422691 3.880311 0.000000 2.954941 3.930047 4.631210 3.441701 2.178395 1.093732 2.182849 3.436092 2.521063 0.000000 2.960339 2.094794 4.429713 3.327093 3.880218 3.441307 2.185492 1.094840 4.974599 4.354395 0.000000 6.469868 2.479993 1.017300 2.065909 3.364194 4.504610 4.682225 3.837603 3.744342 5.486388 4.484942 0.000000 6.608366 3.277679 1.014921 2.105518 2.704279 4.093287 4.791518 4.441092 2.554031 4.843141 5.356267 1.760704 0.000000 C5H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13ClN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 5.5595294 0.9549007 0.8149292 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= 1953 NPrTT= 9773 LenC2= 1853 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.61D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.498845819746 -762.521487447600 -0.022641627854 -762.594797280019 -0.073309832419 -762.582133589918 0.012663690102 -762.610211660644 -0.028078070727 -762.612631311395 -0.002419650751 -762.612698556238 -0.000067244843 -762.612718778060 -0.000020221822 -762.612721323924 -0.000002545864 -762.612683299553 0.000038024371 -762.612683393527 -0.000000093974 -762.612683369436 0.000000024091 -762.612683489832 -0.000000120396 -762.612683492457 -0.000000002626 -762.612683492671 -0.000000000214 -762.612683492724 -0.000000000053 -762.612683492731 -0.000000000007 -762.612683493 17 7.598694499397e+02 -2.579538819774e+03 6.661855000040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12721222. 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= 4851 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= 5.11D-15 2.38D-09 XBig12= 2.86D+02 1.26D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 5.09D+01 1.69D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 6.22D-01 2.10D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 1.04D-03 7.49D-03. 31 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 1.43D-07 5.02D-05. 7 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 7.66D-12 4.62D-07. 1 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 1.41D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 195 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.734 1.665 72.318 -0.004 0.005 30.336 245.148 2.411 151.986 -0.046 0.008 42.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.300S 2017-05-31T00:46:15.000+02:00 -100.70118 -14.01970 -14.00198 -9.98941 -9.96142 -9.94631 -9.93428 -9.92394 -9.18003 -7.00588 -6.99190 -6.99184 -0.89360 -0.82793 -0.78394 -0.72904 -0.67192 -0.59153 -0.56788 -0.49861 -0.49165 -0.43735 -0.42552 -0.40614 -0.38001 -0.36892 -0.35022 -0.31928 -0.27082 -0.26636 -0.25880 -0.21639 -0.19030 -0.06521 -0.03589 -0.01521 0.05711 0.08374 0.09897 0.11554 0.14261 0.14944 0.15850 0.19430 0.21366 0.24135 0.26104 0.28156 0.28658 0.31946 0.33153 0.33488 0.34555 0.37280 0.38295 0.38771 0.39420 0.40660 0.42292 0.44090 0.46466 0.50434 0.51024 0.55009 0.59484 0.60748 0.64035 0.64205 0.66024 0.69037 0.72615 0.73193 0.78637 0.84811 0.88775 0.90235 0.93023 0.95108 0.97618 1.05830 1.09311 1.16034 1.22386 1.32397 1.37340 1.48738 5.87755 5.90595 5.90997 8.80493 22.27144 22.46676 22.55341 22.61432 22.71209 31.45458 31.54123 217.70685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.070765 -0.064015 -0.635784 0.191448 -0.308695 -0.102277 -0.055029 -0.340637 0.225856 0.258350 0.258682 0.330268 0.312596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N N C C C C C -0.070765 -0.064015 0.007081 0.191448 -0.082838 0.156074 -0.055029 -0.081954 0.00000 1.32766871e+00 8.20153600e-01 7.32563071e-03 1.22734233e+02 1.66495195e+00 7.23182143e+01 -3.67307090e-03 5.34140103e-03 3.03355933e+01 -14.5746 -10.4882 -0.0035 -0.0034 -0.0030 1.4985 109.5024 234.1154 294.1197 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 109.4851 234.1046 294.1178 359.4355 360.5702 391.4053 416.3446 466.7135 527.9880 623.5943 629.2600 739.6243 812.2341 832.3198 904.7396 945.0919 960.5133 1007.6964 1086.7036 1139.7378 1300.7744 1324.3431 1335.3349 1382.4509 1468.2561 1553.2099 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