Gaussian 09 GINC-KIMIK2035 CBGUSER 000240796 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 90.0596 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4182.inp" -scrdir="/scratch/" chk=000240796.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 000240796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 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 (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 2 3 3 3 4 5 5 5 6 7 4 3 4 10 6 8 9 5 11 12 13 7 14 1.2182 1.4842 1.4034 1.0131 1.4472 1.1281 1.1201 1.5025 1.1033 1.0976 1.0976 1.2047 1.0333 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 3 3 4 2 2 2 6 6 8 1 1 2 4 4 4 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 10 10 6 8 9 8 9 9 2 5 5 11 12 13 12 13 13 120.2187 116.2665 121.8274 111.4931 109.0683 108.7348 110.2957 110.5584 106.5468 120.7087 124.3687 114.8759 109.6975 112.242 112.6398 106.9142 106.9398 108.1127 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 A19 A20 A21 A22 3 6 3 6 6 7 6 7 7 14 7 14 12 12 12 12 -1 -1 -2 -2 180.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2721 179.8979 179.6202 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 4 4 10 10 10 3 3 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 8 9 6 8 9 1 5 1 5 11 12 13 11 12 13 -115.7268 6.3153 122.1277 49.7414 171.7834 -72.4042 -7.7079 174.6709 -172.351 10.0277 -2.9478 115.7552 -121.9359 174.5745 -66.7226 55.5863 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 61 100 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1546 LenP2D= 5847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.91D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00115 0.00775 0.01787 0.02136 0.03330 0.03992 0.06137 0.06826 0.07263 0.07576 0.07950 0.08380 0.14757 0.15943 0.16141 0.16546 0.16644 0.16887 0.22023 0.22519 0.25271 0.28511 0.31364 0.31706 0.32051 0.33397 0.33841 0.34112 0.34530 0.37906 0.43688 0.45596 0.46824 0.84524 1.07107 RFO step: Lambda=-2.52118321D-07. 1 2 3 0.00274354 0.00000633 0.00000000 0.00000605 0.00000130 0.00000130 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 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.39667 2.78731 2.62694 1.92846 2.78716 2.09199 2.09472 2.88229 2.08532 2.08532 2.08541 2.32963 2.03096 2.11569 2.06751 2.09866 1.96852 1.84501 1.92919 1.93953 1.90856 1.86997 2.12833 2.13844 2.01641 1.90289 1.89944 1.98515 1.87003 1.90152 1.90142 3.15991 3.13791 3.16113 3.12279 -2.26483 -0.14214 1.87571 0.82153 2.94422 -1.32112 -0.02890 3.11670 -3.11428 0.03132 -1.02602 1.00825 3.13139 2.11153 -2.13738 -0.01424 0.00009 -0.00004 -0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00004 -0.00003 0.00007 0.00015 0.00010 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00014 -0.00013 0.00001 0.00005 -0.00010 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00008 0.00008 0.00011 0.00000 -0.00009 -0.00005 0.00002 0.00002 0.00011 -0.00006 0.00011 0.00010 0.00016 -0.00004 -0.00008 0.00016 0.00023 0.00005 -0.00010 -0.00003 0.00010 -0.00028 -0.00005 0.00013 -0.00009 -0.00010 0.00045 0.00009 0.00011 -0.00048 -0.00007 -0.00007 0.00019 -0.00031 -0.00080 0.00032 0.00046 0.00011 0.00117 0.00131 0.00096 0.00029 0.00053 -0.00057 -0.00033 -0.00288 -0.00256 -0.00226 -0.00311 -0.00279 -0.00249 0.00019 -0.00022 -0.00017 0.00005 0.00013 -0.00006 -0.00005 -0.00002 0.00008 -0.00012 0.00013 0.00004 0.00007 0.00009 0.00027 -0.00026 0.00009 0.00000 0.00016 -0.00027 -0.00010 0.00013 0.00003 0.00040 -0.00042 0.00018 0.00009 -0.00084 0.00076 -0.00012 0.00003 0.00044 -0.00046 -0.00029 0.00000 -0.00013 -0.00040 -0.00017 0.00184 0.00157 0.00180 0.00130 0.00128 -0.00072 -0.00074 -0.00364 -0.00259 -0.00305 -0.00362 -0.00257 -0.00303 0.00011 -0.00015 -0.00005 0.00006 0.00004 -0.00011 -0.00003 0.00000 0.00019 -0.00018 0.00024 0.00014 0.00023 0.00004 0.00019 -0.00010 0.00032 0.00006 0.00005 -0.00029 -0.00001 -0.00016 -0.00002 0.00053 -0.00051 0.00009 0.00054 -0.00075 0.00086 -0.00060 -0.00004 0.00037 -0.00027 -0.00059 -0.00080 0.00020 0.00006 -0.00006 0.00302 0.00288 0.00276 0.00160 0.00181 -0.00128 -0.00107 -0.00653 -0.00515 -0.00531 -0.00674 -0.00536 -0.00552 2.39679 2.78717 2.62689 1.92852 2.78720 2.09188 2.09469 2.88229 2.08551 2.08514 2.08565 2.32977 2.03119 2.11573 2.06770 2.09856 1.96884 1.84506 1.92925 1.93924 1.90856 1.86982 2.12831 2.13897 2.01590 1.90298 1.89998 1.98440 1.87089 1.90092 1.90138 3.16028 3.13765 3.16053 3.12199 -2.26463 -0.14208 1.87565 0.82455 2.94710 -1.31836 -0.02731 3.11851 -3.11557 0.03025 -1.03255 1.00310 3.12608 2.10479 -2.14274 -0.01977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000049 0.009702 0.002744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.861344e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 5 5 5 6 7 4 3 4 10 6 8 9 5 11 12 13 7 14 1.2683 1.475 1.3901 1.0205 1.4749 1.107 1.1085 1.5252 1.1035 1.1035 1.1035 1.2328 1.0747 -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 = 0.0001|-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 3 3 4 2 2 2 6 6 8 1 1 2 4 4 4 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 10 10 6 8 9 8 9 9 2 5 5 11 12 13 12 13 13 121.2199 118.4596 120.2445 112.7878 105.711 110.5347 111.1269 109.3527 107.1415 121.9442 122.5238 115.5316 109.0278 108.83 113.7406 107.1447 108.9489 108.9434 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 3 6 3 6 7 6 7 14 7 12 12 12 -1 -1 -2 181.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7893 181.1192 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4 4 4 10 10 10 3 3 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 6 8 9 6 8 9 1 5 1 5 11 12 13 11 12 -129.7652 -8.1441 107.4702 47.0701 168.6912 -75.6945 -1.656 178.5739 -178.4353 1.7946 -58.7867 57.7686 179.4153 120.9819 -122.4628 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.280281 0.000000 2.786795 1.484195 0.000000 1.218247 1.403361 2.503772 0.000000 2.409990 2.449632 3.837388 1.502459 0.000000 3.816061 2.423076 1.447231 3.479088 4.655590 0.000000 4.839385 3.482937 2.651904 4.491009 5.538834 1.204677 0.000000 2.318055 2.137629 1.128109 2.566304 4.057266 2.121253 3.220969 0.000000 3.533914 2.127284 1.120089 3.235388 4.479960 2.118387 3.220314 1.801932 0.000000 3.190265 1.013149 2.135470 2.120263 2.625133 2.668882 3.531055 3.028999 2.573456 0.000000 2.562807 3.377514 4.641317 2.142921 1.103303 5.514629 6.404250 4.637236 5.305948 3.696326 0.000000 3.117752 2.814609 4.187530 2.170363 1.097581 4.686606 5.373641 4.533871 4.940817 2.721239 1.768218 0.000000 3.152991 2.741553 4.186125 2.175274 1.097634 5.104181 6.031218 4.557186 4.588910 2.689608 1.768554 1.777234 0.000000 5.773053 4.453028 3.685217 5.423472 6.383363 2.238005 1.033341 4.208676 4.210581 4.404061 7.242339 6.095699 6.898207 0.000000 6.3343708 1.3552548 1.2601702 -9.90285 -9.90143 -0.97409 -0.84715 -0.71907 -0.67943 -0.63478 -0.53822 -0.50080 -0.46498 -0.43444 -0.42426 -0.40201 -0.38369 -0.35919 -0.34361 -0.32492 -0.26003 -0.24815 -0.21990 -0.20916 -0.02005 0.00009 0.01054 0.06564 0.09735 0.10390 0.11452 0.14104 0.15185 0.16537 0.16960 0.17975 0.18733 0.21915 0.23267 0.23830 0.24524 0.25553 0.27030 0.28557 0.30680 0.34007 0.35836 0.38720 0.40631 0.43901 0.46255 0.47160 0.54729 0.55096 0.58061 0.60606 0.64084 0.70100 0.77497 0.79433 0.81633 0.84790 0.87463 0.92480 0.92963 0.97603 1.02144 1.05598 1.08039 1.10683 1.15898 1.25120 1.34200 1.37832 1.64102 22.34889 22.40551 22.60650 22.61599 22.76608 31.45136 41.54192 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 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 -18.73567 -14.02495 -10.00362 -9.96132 -9.91588 -9.90285 -9.90143 -0.97409 -0.84715 -0.71907 -0.67943 -0.63478 -0.53822 -0.50080 -0.46498 -0.43444 -0.42426 -0.40201 -0.38369 -0.35919 -0.34361 -0.32492 -0.26003 -0.24815 -0.21990 -0.20916 -0.02005 0.00009 0.01054 0.06564 0.09735 0.10390 0.11452 0.14104 0.15185 0.16537 0.16960 0.17975 0.18733 0.21915 0.23267 0.23830 0.24524 0.25553 0.27030 0.28557 0.30680 0.34007 0.35836 0.38720 0.40631 0.43901 0.46255 0.47160 0.54729 0.55096 0.58061 0.60606 0.64084 0.70100 0.77497 0.79433 0.81633 0.84790 0.87463 0.92480 0.92963 0.97603 1.02144 1.05598 1.08039 1.10683 1.15898 1.25120 1.34200 1.37832 1.64102 22.34889 22.40551 22.60650 22.61599 22.76608 31.45136 41.54192 0.58054 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.11115 0.04658 -0.02156 0.01876 0.00122 0.03422 0.00260 -0.00777 -0.00655 -0.03918 -0.00350 -0.00466 0.03161 0.04351 -0.00360 0.00245 -0.00261 -0.00129 -0.00205 -0.00044 -0.00341 0.00347 0.00631 -0.01347 -0.01870 -0.00278 0.00103 0.00701 0.00297 0.01630 -0.01260 0.01004 -0.00407 -0.00323 0.00613 0.04125 -0.00378 0.03186 0.01517 -0.00842 -0.00468 0.00629 0.00200 0.00188 -0.00313 -0.00136 -0.01071 -0.02942 0.02711 -0.00294 0.00610 0.00573 0.00614 -0.00561 -0.00262 0.00728 0.00497 0.00330 0.00370 0.00278 -0.00287 0.01429 0.00030 0.00375 -0.00741 -0.01855 -0.01320 0.00653 -0.00276 0.14963 -0.00156 -0.00714 -0.00112 0.00149 -0.00014 -0.00333 -1.73063 0.45929 0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.14777 0.06223 -0.02888 0.02518 0.00164 0.04608 0.00346 -0.01038 -0.00879 -0.05255 -0.00463 -0.00604 0.04237 0.05804 -0.00478 0.00331 -0.00355 -0.00174 -0.00287 -0.00062 -0.00458 0.00467 0.00875 -0.01789 -0.02489 -0.00362 0.00120 0.00941 0.00379 0.02167 -0.01659 0.01328 -0.00536 -0.00431 0.00744 0.05419 -0.00481 0.04157 0.02001 -0.01025 -0.00663 0.00827 0.00287 0.00220 -0.00339 0.00078 -0.01444 -0.04076 0.03901 -0.00537 0.00818 0.00452 0.00984 -0.00895 -0.00450 0.01099 0.00801 0.00497 0.00599 0.00364 -0.00412 0.02240 0.00042 0.00743 -0.01053 -0.03085 -0.02159 0.01147 -0.00432 0.25090 0.00061 0.00214 0.00022 -0.00060 0.00005 0.00230 1.88599 0.00871 -0.00011 0.00015 -0.00002 0.00017 0.00017 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-0.16179 -0.22234 -0.25131 -0.67327 0.66912 -0.41696 -0.52804 0.57463 0.32277 -0.35293 -1.06743 -0.20811 -0.86292 0.07248 -0.11219 1.31762 0.15117 0.92612 1.68991 0.40734 0.65220 -0.18268 0.02082 -0.17047 -0.05355 -0.05311 0.00021 -0.13462 0.00481 -0.00780 -0.03116 0.00003 -0.00001 -0.00041 -0.00012 -0.00010 -0.00009 -0.00038 0.00493 0.00698 -0.03912 0.09056 0.06502 -0.03440 -0.03570 0.06948 0.07711 0.06589 0.15649 -0.10697 -0.02884 0.05274 -0.17117 -0.00772 0.00128 -0.01326 0.03870 -0.08957 0.04923 -0.00251 -0.01652 -0.01061 -0.04806 -0.02121 -0.05787 0.04903 0.03414 0.04057 -0.03757 -0.08910 -0.01690 -0.04117 -0.02556 -0.03473 -0.06652 0.01249 -0.00742 0.03392 -0.02683 0.00079 -0.02213 -0.01359 0.00643 -0.00897 -0.01956 -0.00671 -0.06089 -0.11781 0.23512 -0.01525 -0.00419 -0.10249 0.00000 0.23324 0.02696 -0.05939 0.23640 -0.15742 0.00115 0.26823 -1.05891 0.25843 0.33284 0.56667 -0.62804 -0.02966 -0.11191 -0.02283 0.01767 0.02004 0.00117 0.00859 -0.00078 0.00023 -0.00089 0.00000 0.00012 0.00155 0.00037 0.00016 0.00041 0.00394 -0.01483 -0.00424 0.00009 0.00788 0.01695 -0.02067 -0.01903 0.03248 0.04698 0.03469 0.10213 -0.06382 -0.03096 0.02517 -0.13870 -0.00129 0.00034 0.00890 0.05121 -0.26150 0.10912 -0.01695 0.23071 -0.04026 -0.96433 -0.46070 -0.86965 0.70022 0.77763 0.34645 -0.62473 -1.54869 0.08572 -0.26579 -0.25675 -0.32279 -0.32628 -0.27168 0.00347 0.02405 -0.27544 -0.36699 -0.06925 -0.23353 -0.05944 -0.17520 -0.36217 0.25490 -0.32229 -0.27943 0.35114 0.40505 0.19366 0.31296 -0.06308 -0.27559 -0.83255 -0.03170 -1.11959 0.49800 -0.20528 -0.14698 1.95053 -0.33782 -1.14651 -0.69933 0.31844 0.10104 0.19133 -0.02859 -0.07357 -0.11077 0.00387 -0.12756 0.01235 -0.00359 -0.00486 0.00002 -0.00003 -0.00038 -0.00012 -0.00015 -0.00010 -0.00036 0.00492 0.00753 -0.03959 0.09026 0.06390 -0.03153 -0.03930 0.06777 -0.01017 0.11636 -0.16165 -0.01104 -0.07102 0.12137 0.13887 -0.01620 0.00222 0.01567 0.04112 0.08907 -0.03206 0.00367 -0.01596 -0.01821 -0.04207 -0.01207 -0.07174 0.05571 -0.01803 0.02154 0.04497 0.09604 0.00571 0.02995 -0.01065 -0.01381 0.08223 -0.00290 0.01213 0.03286 -0.01364 0.02791 -0.01248 -0.01899 0.00208 -0.02215 0.00959 -0.01892 -0.03472 -0.23988 0.11329 0.00161 -0.04880 0.01640 -0.03509 0.17339 0.01467 -0.09910 0.31951 -0.21592 0.20367 0.14944 1.02212 0.35748 0.15356 0.59608 -0.66124 0.01336 -0.06437 -0.01968 0.01875 0.01770 0.00090 0.00836 0.00069 0.00195 -0.00066 0.00002 0.00029 0.00143 0.00020 0.00085 0.00049 0.00386 -0.01476 -0.00426 -0.00033 0.00781 0.01203 -0.01991 -0.02057 0.03414 -0.01135 0.06721 -0.10316 -0.00131 -0.06056 0.07822 0.11523 -0.01846 0.00738 -0.01243 0.05827 0.26653 -0.17169 0.01341 0.16007 -0.04710 -0.89507 -0.39328 -1.05947 0.65077 0.02446 0.20213 0.73166 1.57894 0.61996 0.19372 -0.32086 -0.27172 0.42698 -0.52526 0.20767 -0.05192 0.12451 0.26178 0.45857 -0.04599 -0.11446 -0.05659 0.05633 0.10469 -0.40263 -0.40252 0.22289 0.47947 0.03479 0.09436 0.37007 -0.26512 -0.80730 -0.05515 -1.16430 0.58324 -0.48226 0.16195 -1.88457 -0.62756 -0.73598 -0.87012 0.35414 -0.09796 -0.07174 -0.04380 -0.08793 -0.09619 0.01742 -0.12587 -0.00662 -0.01745 -0.00568 0.00002 -0.00001 -0.00008 -0.00008 -0.00084 -0.00003 -0.00006 -0.00020 0.00279 0.04039 0.05500 -0.07609 -0.00542 -0.22742 -0.16989 0.10110 0.00487 -0.03781 -0.01920 0.00572 -0.00701 -0.00750 -0.00428 0.00216 -0.00877 -0.00136 0.00478 -0.00731 0.00197 -0.00234 -0.04541 0.02348 -0.13797 -0.00623 -0.07761 -0.03787 0.01821 -0.04404 0.01083 -0.15365 0.14323 -0.10586 -0.03783 -0.03783 -0.01748 0.01974 -0.01248 -0.00841 0.03444 0.00619 0.01376 0.00018 0.04583 0.05312 0.00524 0.05183 -0.03745 0.08659 0.07840 0.13197 0.18499 0.14738 0.14791 -0.08189 0.39615 -0.07336 -0.09765 0.50963 0.02262 -0.04214 -0.00216 0.09173 -0.32097 -0.27102 -0.79262 1.11742 -0.01706 0.04120 -0.01408 -0.01663 -0.00054 0.02174 0.00052 -0.00181 0.00005 -0.00006 0.00027 -0.00114 0.00474 0.00116 0.00027 0.00385 0.00672 0.01653 0.00727 -0.00405 -0.00176 -0.07144 -0.08544 0.06644 0.01005 -0.02642 -0.01424 0.00646 -0.00616 -0.00578 0.00111 0.00026 -0.00550 0.00707 -0.00604 -0.03932 0.02716 0.09549 -0.33250 0.01677 -0.57757 0.05291 -0.33565 -0.13693 0.02116 -0.25176 0.01419 -0.95109 1.71785 -0.84610 -0.49480 -0.53205 -0.08988 0.47656 -0.36902 -0.16099 0.61004 0.64316 0.02310 -0.84120 -1.14992 0.42456 1.94690 2.30371 0.04145 0.86067 -0.01692 0.43258 0.15997 0.37832 -0.61475 0.17559 -1.92268 0.78887 0.60847 -1.83089 -0.00616 0.17548 0.02540 0.14720 -0.02378 0.25110 1.68442 -3.11538 -0.17442 -0.14415 0.05193 0.14703 0.00077 -0.09966 0.00497 -0.00656 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13244 0.85927 0.97110 0.83420 1.28190 1.06019 1.07236 0.43854 0.28711 0.29974 1.15921 0.83118 0.82868 0.69664 0.96093 1.07519 1.06259 0.14459 0.30750 0.29997 1.17423 0.81434 0.72929 0.67983 0.80730 0.97022 0.89369 0.05156 0.22575 0.11745 1.17454 0.81422 0.79840 0.20022 0.86540 0.80171 0.83014 0.06754 0.08969 0.09998 1.17415 0.81431 0.72646 0.70798 0.90473 0.93770 0.91419 0.19578 0.22726 0.19271 1.17455 0.81398 0.76166 0.22877 0.89828 0.80650 0.85688 0.00364 0.13200 0.08330 1.17449 0.81406 0.74075 0.52679 0.91095 0.82204 0.85934 0.19789 0.24052 0.21018 0.48811 0.23288 0.50356 0.25297 0.49934 0.19394 0.50402 0.23449 0.50777 0.25171 0.50799 0.25186 0.51801 0.19265 -0.5815 -2.7166 2.1849 3.5343 -38.7708 -42.3642 -40.4676 -4.1016 3.1300 1.6571 1.7634 -1.8300 0.0666 -4.1016 3.1300 1.6571 -13.5280 7.7683 5.1926 -4.5139 4.2610 20.8371 -11.0557 2.2422 4.1094 -0.3505 -884.6308 -121.7941 -170.3439 -24.5407 -35.7281 4.7302 10.0018 10.4556 14.8414 -192.1774 -180.1985 -49.4918 21.9691 9.2183 -2.9996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.325198 0.000000 2.831928 1.474982 0.000000 1.268265 1.390118 2.496706 0.000000 2.452536 2.467084 3.855360 1.525243 0.000000 4.018840 2.456849 1.474904 3.603510 4.797392 0.000000 5.137987 3.554291 2.707501 4.696333 5.769337 1.232785 0.000000 2.309243 2.070120 1.107031 2.503427 4.014383 2.139596 3.279100 0.000000 3.448981 2.133381 1.108477 3.148101 4.437852 2.118399 3.238498 1.782578 0.000000 3.234769 1.020499 2.156752 2.098316 2.609090 2.721377 3.613933 2.987980 2.635386 0.000000 2.768491 3.190617 4.497389 2.154428 1.103504 5.619692 6.672163 4.580098 4.891773 3.382841 0.000000 2.759258 3.197488 4.489461 2.151876 1.103504 5.276022 6.146351 4.499797 5.231779 3.381333 1.775775 0.000000 3.369613 2.580314 4.054947 2.213475 1.103550 4.804776 5.662956 4.483412 4.577650 2.272492 1.796225 1.796164 0.000000 6.145719 4.568438 3.782219 5.694428 6.686665 2.307478 1.074740 4.311500 4.268562 4.527417 7.633773 6.992318 6.511301 0.000000 6.7319892 1.2751084 1.1620347 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1540 LenP2D= 5801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.06D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -324.036581953403 -323.983660738936 0.052921214467 -324.155161864042 -0.171501125106 -324.163679617484 -0.008517753442 -324.210296577344 -0.046616959860 -324.214701893821 -0.004405316477 -324.215168377568 -0.000466483747 -324.215249507536 -0.000081129968 -324.215253046563 -0.000003539027 -324.215251258770 0.000001787793 -324.215251317353 -0.000000058583 -324.215251318854 -0.000000001501 -324.215251329022 -0.000000010168 -324.215251329994 -0.000000000971 -324.215251330106 -0.000000000113 -324.215251330112 -0.000000000006 -324.215251330110 0.000000000002 -324.215251330 17 3.229655645353e+02 -1.296270411101e+03 3.792377249915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28791268e-01 -1.06878397e+00 8.59587825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.008103858 0.052371320 -0.045073863 -0.002246079 0.010142984 -0.007450834 0.013414835 -0.006438729 -0.018277982 -0.015797201 -0.048411345 0.031877567 0.016355058 0.001388772 0.007258340 0.026718360 -0.008894135 -0.024408643 -0.017503501 0.005054732 0.013432985 0.002465393 -0.010438614 0.010419633 -0.000037396 0.006142707 0.003409602 0.002307226 -0.004956553 0.005632774 -0.002474875 0.000632857 -0.001492750 -0.003362608 -0.000120673 0.004737537 -0.001576698 -0.005362525 -0.000564084 -0.026366374 0.008889202 0.020499718 0.052371320 0.017589735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -324.224272384183 -324.224485278895 -0.000212894711 -324.224483180447 0.000002098447 -324.224485624094 -0.000002443646 -324.224498257083 -0.000012632989 -324.224498244154 0.000000012929 -324.224498292290 -0.000000048137 -324.224498314449 -0.000000022159 -324.224498319359 -0.000000004910 -324.224498319496 -0.000000000136 -324.224498319520 -0.000000000025 -324.224498319526 -0.000000000006 -324.224498320 12 3.225825317766e+02 -1.287773050088e+03 3.751933952600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 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 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 -18.733705 -14.036607 -10.007188 -9.965326 -9.925273 -9.914462 -9.907158 -0.948511 -0.851878 -0.718599 -0.676885 -0.636060 -0.543934 -0.501833 -0.464763 -0.433742 -0.425408 -0.396903 -0.386795 -0.362855 -0.341495 -0.316439 -0.258013 -0.248217 -0.223656 -0.205247 -0.026451 -0.009702 0.002128 0.056600 0.088080 0.101525 0.110586 0.138508 0.146069 0.160765 0.162764 0.175779 0.182552 0.218140 0.222722 0.232821 0.249749 0.252566 0.274379 0.283880 0.308307 0.333802 0.348000 0.385683 0.392872 0.430178 0.452059 0.463821 0.498402 0.548199 0.583513 0.599825 0.628582 0.682826 0.774328 0.784578 0.813981 0.836161 0.861193 0.916535 0.923236 0.947017 1.006750 1.052655 1.093922 1.113572 1.155765 1.232201 1.306884 1.368873 1.648512 22.340805 22.394199 22.594386 22.601043 22.742770 31.449735 41.539736 29.117948 22.046243 15.959462 15.958533 15.953356 15.955996 15.955431 2.440464 2.111688 1.661476 1.609871 1.629482 1.605381 1.418977 1.307835 1.156908 1.508871 1.140368 1.136458 1.229301 2.191338 1.495965 1.224524 1.197093 1.965046 2.313254 1.984586 1.594302 1.312458 1.216934 1.507056 1.161826 1.265720 1.345709 1.177259 0.995669 1.168404 1.114051 1.439519 1.337783 1.689930 1.280208 1.343740 1.296268 1.173662 1.774895 1.676015 1.503367 1.475571 1.975310 2.637117 1.943010 1.596084 2.163660 3.401640 1.658618 2.195094 2.099022 2.114865 2.025457 2.566036 2.623454 3.150183 3.394797 2.794541 3.046007 3.095649 3.066649 2.766204 2.534411 2.729773 2.564774 2.670119 2.741553 3.507777 3.378976 5.100898 57.379234 57.401032 57.383451 57.384902 57.439055 80.074898 105.847319 3.225825317766D+02 PT654.900S 2018-01-22T05:47:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C H H H H H H H -0.236851 -0.366492 -0.463670 0.258170 -0.795285 0.240438 -0.497012 0.279008 0.243474 0.306716 0.261490 0.240515 0.240150 0.289348 0.00000 -9.91446 -9.90716 -0.94851 -0.85188 -0.71860 -0.67688 -0.63606 -0.54393 -0.50183 -0.46476 -0.43374 -0.42541 -0.39690 -0.38679 -0.36285 -0.34149 -0.31644 -0.25801 -0.24822 -0.22366 -0.20525 -0.02645 -0.00970 0.00213 0.05660 0.08808 0.10152 0.11059 0.13851 0.14607 0.16076 0.16276 0.17578 0.18255 0.21814 0.22272 0.23282 0.24975 0.25257 0.27438 0.28388 0.30831 0.33380 0.34800 0.38568 0.39287 0.43018 0.45206 0.46382 0.49840 0.54820 0.58351 0.59983 0.62858 0.68283 0.77433 0.78458 0.81398 0.83616 0.86119 0.91654 0.92324 0.94702 1.00675 1.05266 1.09392 1.11357 1.15577 1.23220 1.30688 1.36887 1.64851 22.34080 22.39420 22.59439 22.60104 22.74277 31.44973 41.53974 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 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 -18.73371 -14.03661 -10.00719 -9.96533 -9.92527 -9.91446 -9.90716 -0.94851 -0.85188 -0.71860 -0.67688 -0.63606 -0.54393 -0.50183 -0.46476 -0.43374 -0.42541 -0.39690 -0.38679 -0.36285 -0.34149 -0.31644 -0.25801 -0.24822 -0.22366 -0.20525 -0.02645 -0.00970 0.00213 0.05660 0.08808 0.10152 0.11059 0.13851 0.14607 0.16076 0.16276 0.17578 0.18255 0.21814 0.22272 0.23282 0.24975 0.25257 0.27438 0.28388 0.30831 0.33380 0.34800 0.38568 0.39287 0.43018 0.45206 0.46382 0.49840 0.54820 0.58351 0.59983 0.62858 0.68283 0.77433 0.78458 0.81398 0.83616 0.86119 0.91654 0.92324 0.94702 1.00675 1.05266 1.09392 1.11357 1.15577 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-1.21161 0.09080 0.09612 0.01468 0.05193 -0.01690 -0.76787 -3.26969 1.16230 -0.05264 -0.12968 0.04526 0.11832 0.02183 -0.12829 -0.00183 -0.00446 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13252 0.85921 0.97295 0.85903 1.27861 1.03649 1.06229 0.45567 0.29218 0.32611 1.15921 0.83117 0.83025 0.68807 0.96321 1.05939 1.07730 0.13990 0.29091 0.33513 1.17423 0.81433 0.73214 0.66690 0.80102 0.98541 0.88844 0.04204 0.21862 0.11419 1.17461 0.81425 0.79768 0.21946 0.85772 0.79883 0.80680 0.07454 0.08343 0.10197 1.17419 0.81435 0.72760 0.70685 0.90224 0.92656 0.90811 0.19102 0.21514 0.19624 1.17458 0.81406 0.76055 0.27373 0.90091 0.78945 0.83951 -0.02573 0.16317 0.09877 1.17454 0.81414 0.74065 0.55825 0.91258 0.80246 0.83461 0.17990 0.24930 0.21205 0.49601 0.21938 0.50749 0.24336 0.49412 0.19427 0.50371 0.24104 0.50352 0.23946 0.51060 0.27914 0.49830 0.22362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C H H H H H H H -0.275065 -0.374543 -0.437314 0.270704 -0.762291 0.211002 -0.478480 0.284610 0.249152 0.311610 0.255247 0.257021 0.210264 0.278083 0.00000 -3.04198373e-01 -1.20881075e+00 7.87863423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7732 -3.0725 2.0025 3.7481 -38.4080 -43.1500 -40.9837 -4.5094 2.8337 1.4833 2.4392 -2.3028 -0.1365 -4.5094 2.8337 1.4833 -20.9092 7.4617 2.3878 -3.6537 -1.1156 23.3284 -9.8147 0.9214 4.2517 3.2406 -922.8144 -122.0369 -165.4411 -34.9384 -50.8287 -13.6232 20.1228 12.3262 24.7089 -217.8537 -189.2766 -46.1786 21.7897 13.4939 -5.5791 0 -324.2244983 3.948E-9 5.567E-5 1.8135019,-1.7120479,-0.1014541,-3.3526122,2.1068056,1.1027916 C01 [X(C5H7N1O1)] -0.3041984 -1.2088108 0.7878634 @ -0.000056003 0.000069093 -0.000069340 -0.000029997 0.000073429 0.000022637 0.000079573 -0.000023665 0.000002350 0.000037148 -0.000070684 -0.000016807 0.000087894 0.000192203 0.000024777 0.000106375 -0.000013861 -0.000074882 -0.000050926 -0.000012231 0.000022927 -0.000021052 -0.000036380 0.000001990 -0.000004188 0.000008141 0.000009792 0.000031468 -0.000040680 0.000010900 -0.000005712 -0.000082093 -0.000028438 -0.000042955 -0.000037543 0.000025859 -0.000053301 -0.000051543 0.000017211 -0.000078323 0.000025812 0.000051025 90.0596 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240796 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5018.inp" -scrdir="/scratch/" chk=000240796-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 000240796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 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 (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| 0.000140 0.000056 0.018445 0.007159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.404442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 265.7726218238 84 196 84 26 26 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.325197 0.000000 2.831927 1.474982 0.000000 1.268265 1.390118 2.496706 0.000000 2.452537 2.467085 3.855360 1.525243 0.000000 4.018840 2.456850 1.474905 3.603511 4.797393 0.000000 5.137986 3.554291 2.707502 4.696333 5.769337 1.232785 0.000000 2.309243 2.070120 1.107031 2.503427 4.014383 2.139597 3.279100 0.000000 3.448981 2.133380 1.108476 3.148102 4.437852 2.118399 3.238498 1.782578 0.000000 3.234769 1.020499 2.156752 2.098317 2.609091 2.721377 3.613933 2.987980 2.635385 0.000000 2.768491 3.190616 4.497389 2.154428 1.103503 5.619692 6.672163 4.580097 4.891773 3.382841 0.000000 2.759258 3.197488 4.489461 2.151876 1.103504 5.276022 6.146352 4.499797 5.231779 3.381334 1.775775 0.000000 3.369613 2.580314 4.054948 2.213476 1.103550 4.804776 5.662957 4.483412 4.577650 2.272492 1.796225 1.796165 0.000000 6.145719 4.568438 3.782220 5.694428 6.686666 2.307477 1.074740 4.311500 4.268562 4.527417 7.633773 6.992318 6.511301 0.000000 C5H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,7.1/rA:14O1NCC3CC2C2HHHHHHH/rB:;s2;s1s2;s4;s3;s6;s3;s3;s2;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 6.7319890 1.2751083 1.1620346 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= 1596 NPrTT= 8169 LenC2= 1540 LenP2D= 5801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.06D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -324.047425000140 -323.934196815351 0.113228184789 -324.164963832623 -0.230767017271 -324.201257036067 -0.036293203445 -324.218726249682 -0.017469213614 -324.224124229220 -0.005397979539 -324.224427193806 -0.000302964585 -324.224485587935 -0.000058394129 -324.224489320152 -0.000003732217 -324.224510538142 -0.000021217990 -324.224510436546 0.000000101596 -324.224510583136 -0.000000146590 -324.224510588317 -0.000000005181 -324.224510590580 -0.000000002263 -324.224510590986 -0.000000000406 -324.224510591005 -0.000000000018 -324.224510591001 0.000000000004 -324.224510591 17 3.225824863843e+02 -1.287772982240e+03 3.751933634410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7303886. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.35D-15 2.22D-09 XBig12= 1.24D+02 5.02D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.35D-15 2.22D-09 XBig12= 5.05D+01 1.69D+00. 42 vectors produced by pass 2 Test12= 3.35D-15 2.22D-09 XBig12= 5.22D-01 1.53D-01. 42 vectors produced by pass 3 Test12= 3.35D-15 2.22D-09 XBig12= 1.02D-04 1.79D-03. 23 vectors produced by pass 4 Test12= 3.35D-15 2.22D-09 XBig12= 1.51D-08 2.11D-05. 3 vectors produced by pass 5 Test12= 3.35D-15 2.22D-09 XBig12= 1.80D-12 2.03D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 194 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.423 -8.016 53.403 -2.718 0.447 42.395 142.375 -34.156 101.207 -7.780 -3.609 70.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.700S 2018-01-22T05:48:42.000+01:00 -18.73371 -14.03661 -10.00719 -9.96533 -9.92527 -9.91446 -9.90716 -0.94851 -0.85188 -0.71860 -0.67689 -0.63606 -0.54393 -0.50183 -0.46476 -0.43374 -0.42541 -0.39690 -0.38679 -0.36286 -0.34150 -0.31644 -0.25801 -0.24822 -0.22366 -0.20525 -0.02645 -0.00970 0.00213 0.05660 0.08808 0.10153 0.11058 0.13850 0.14607 0.16073 0.16273 0.17578 0.18253 0.21814 0.22271 0.23283 0.24974 0.25255 0.27438 0.28388 0.30832 0.33384 0.34802 0.38574 0.39287 0.43016 0.45206 0.46382 0.49839 0.54820 0.58351 0.59984 0.62859 0.68283 0.77432 0.78456 0.81398 0.83616 0.86120 0.91653 0.92324 0.94702 1.00674 1.05264 1.09392 1.11357 1.15576 1.23220 1.30689 1.36889 1.64851 22.34080 22.39420 22.59438 22.60104 22.74277 31.44974 41.53973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C H H H H H H H -0.275052 -0.374531 -0.437451 0.270739 -0.762299 0.210990 -0.478473 0.284652 0.249190 0.311606 0.255263 0.257030 0.210261 0.278075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.275052 -0.062926 0.096392 0.270739 -0.039745 0.210990 -0.200398 0.00000 3.60176742e-01 -1.30099220e+00 5.93462715e-01 8.84231521e+01 -8.01563612e+00 5.34034150e+01 -2.71807426e+00 4.46629247e-01 4.23952702e+01 -6.6456 -0.0003 0.0004 0.0005 4.8703 7.1956 40.7433 72.8182 104.5667 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 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 40.5868 72.8128 104.5641 221.0703 259.4075 312.8589 381.6812 509.3392 561.3317 596.6939 605.8251 631.2189 667.8062 872.9565 930.9233 983.2536 1011.6389 1041.9377 1092.8044 1225.4881 1249.0245 1340.7200 1387.8420 1450.2936 1463.7487 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