Gaussian 09 GINC-KIMIK2030 CBGUSER 000166854 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29122.inp" -scrdir="/scratch/" chk=000166854.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 000166854 1 2 3 4 5 6 7 8 9 16 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 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 1 1 2 2 4 4 4 5 5 3 4 3 5 5 6 7 8 9 1.4145 1.4223 1.2544 1.4604 1.4989 1.0927 1.0948 1.0931 1.0952 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 3 3 1 1 1 1 5 5 6 2 2 2 4 4 8 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 2 5 6 7 6 7 7 4 8 9 8 9 9 105.4527 108.8366 112.4283 101.878 110.8356 108.6647 113.1741 112.2418 109.7479 102.4796 112.2906 109.2096 112.4898 111.4368 108.8185 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 4 3 3 3 5 3 3 3 1 1 1 6 6 6 7 7 7 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 3 4 4 4 3 5 5 5 5 5 5 5 5 5 5 5 5 2 5 6 7 1 4 8 9 2 8 9 2 8 9 2 8 9 15.7071 -27.0127 -147.698 91.6283 3.9589 -20.7905 -141.7308 97.4714 28.6718 149.4748 -88.0033 147.7109 -91.4861 31.0359 -87.3897 33.4133 155.9352 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 51 100 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 739 LenP2D= 3108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 5.71D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.02139 0.04748 0.05570 0.05694 0.05959 0.10479 0.11205 0.11433 0.12112 0.22009 0.25488 0.32402 0.34100 0.34423 0.34476 0.34571 0.35378 0.39553 0.47837 0.74255 RFO step: Lambda=-4.96847347D-06. 1 2 3 0.00212058 0.00000454 0.00000000 0.00010920 0.00010904 0.00010904 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.90241 2.83057 2.38126 2.85661 2.94186 2.08243 2.08290 2.08387 2.08405 1.85424 1.98265 1.93945 1.82778 1.88343 1.88349 1.96619 1.96543 1.93095 1.82051 1.88019 1.87923 1.99169 1.99293 1.89188 0.00422 -0.01275 -2.11117 2.08482 0.00704 -0.01495 -2.13751 2.10859 0.01610 2.06314 -2.03041 2.05846 -2.17769 0.01195 -2.02595 0.02109 2.21073 -0.00084 0.00062 0.00107 0.00059 -0.00007 -0.00001 -0.00002 -0.00001 0.00004 0.00024 -0.00026 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00007 0.00000 0.00004 -0.00007 0.00007 -0.00013 0.00008 0.00016 -0.00004 0.00002 -0.00003 -0.00022 0.00018 0.00008 0.00000 -0.00007 0.00002 0.00007 -0.00014 -0.00005 0.00000 -0.00005 0.00004 0.00010 -0.00109 -0.00079 0.00180 -0.00048 0.00087 0.00006 0.00054 0.00009 0.00059 0.00018 -0.00038 -0.00027 -0.00035 0.00042 0.00043 0.00017 -0.00057 -0.00005 -0.00048 0.00172 -0.00065 0.00081 -0.00121 -0.00011 0.00295 -0.00098 -0.00121 -0.00161 -0.00382 0.00304 0.00150 0.00112 -0.00097 0.00123 0.00072 -0.00061 0.00159 0.00108 -0.00098 0.00122 0.00071 -0.00168 0.00108 0.00039 0.00141 -0.00029 0.00001 -0.00042 -0.00009 -0.00026 0.00068 -0.00092 0.00053 -0.00075 -0.00056 -0.00042 -0.00013 0.00059 0.00107 0.00054 -0.00102 0.00001 -0.00020 -0.00033 0.00090 -0.00140 0.00364 0.00446 0.00373 -0.00170 0.00396 0.00441 0.00388 -0.00445 -0.00544 -0.00464 -0.00563 -0.00662 -0.00582 -0.00380 -0.00479 -0.00399 -0.00281 0.00033 0.00211 0.00092 0.00065 0.00007 0.00013 -0.00001 0.00034 0.00118 -0.00111 0.00040 -0.00074 -0.00028 -0.00010 -0.00001 -0.00006 0.00105 0.00036 0.00058 -0.00072 0.00056 -0.00159 0.00081 0.00160 0.00269 0.00323 0.00218 -0.00550 0.00702 0.00589 0.00502 -0.00540 -0.00417 -0.00394 -0.00618 -0.00495 -0.00472 -0.00480 -0.00358 -0.00334 2.89959 2.83091 2.38337 2.85753 2.94251 2.08250 2.08303 2.08386 2.08438 1.85542 1.98153 1.93985 1.82704 1.88315 1.88339 1.96619 1.96537 1.93201 1.82087 1.88077 1.87851 1.99224 1.99135 1.89269 0.00581 -0.01006 -2.10794 2.08701 0.00154 -0.00792 -2.13162 2.11361 0.01070 2.05896 -2.03434 2.05228 -2.18265 0.00723 -2.03075 0.01751 2.20739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001072 0.000267 0.007610 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658708e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 4 4 4 5 5 3 4 3 5 5 6 7 8 9 1.5359 1.4979 1.2601 1.5117 1.5568 1.102 1.1022 1.1027 1.1028 -DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0001|-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 3 3 1 1 1 1 5 5 6 2 2 2 4 4 8 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 2 5 6 7 6 7 7 4 8 9 8 9 9 106.2399 113.5974 111.1223 104.7241 107.9124 107.9163 112.6546 112.6107 110.6355 104.3073 107.7271 107.6717 114.1152 114.1867 108.3966 -DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 3 3 3 5 3 3 3 1 1 1 6 6 6 7 7 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 3 4 4 4 3 5 5 5 5 5 5 5 5 5 5 5 2 5 6 7 1 4 8 9 2 8 9 2 8 9 2 8 0.2415 -0.7303 -120.9611 119.4515 0.4034 -0.8564 -122.4704 120.8132 0.9227 118.209 -116.3337 117.9412 -124.7725 0.6848 -116.0782 1.2082 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.219942 0.000000 1.414479 1.254392 0.000000 1.422293 2.307701 2.257373 0.000000 2.268718 1.460431 2.211182 1.498861 0.000000 2.079092 3.240672 3.168939 1.092743 2.174801 0.000000 2.053827 2.810040 2.763238 1.094815 2.165059 1.789178 0.000000 3.203439 2.130444 3.084895 2.166776 1.093107 2.755056 2.402864 0.000000 2.771626 2.094001 2.784332 2.155443 1.095197 2.391313 3.050425 1.779518 0.000000 8.8241833 8.4390056 4.6701458 -1.09176 -0.92032 -0.76483 -0.61861 -0.57013 -0.49935 -0.46734 -0.44125 -0.39289 -0.37222 -0.33353 -0.29847 -0.25492 -0.24300 -0.09110 0.04662 0.05899 0.09246 0.09444 0.13368 0.14902 0.17714 0.20596 0.23471 0.24888 0.28303 0.31033 0.33910 0.35216 0.37905 0.45442 0.48496 0.50327 0.51828 0.56390 0.61200 0.70744 0.77081 0.81185 0.87567 0.91442 0.95011 1.02899 1.09884 1.14544 1.19736 1.36345 1.62587 22.43199 22.58333 31.22533 31.49164 41.45974 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 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 -18.82402 -14.10732 -14.05770 -9.96901 -9.95327 -1.09176 -0.92032 -0.76483 -0.61861 -0.57013 -0.49935 -0.46734 -0.44125 -0.39289 -0.37222 -0.33353 -0.29847 -0.25492 -0.24300 -0.09110 0.04662 0.05899 0.09246 0.09444 0.13368 0.14902 0.17714 0.20596 0.23471 0.24888 0.28303 0.31033 0.33910 0.35216 0.37905 0.45442 0.48496 0.50327 0.51828 0.56390 0.61200 0.70744 0.77081 0.81185 0.87567 0.91442 0.95011 1.02899 1.09884 1.14544 1.19736 1.36345 1.62587 22.43199 22.58333 31.22533 31.49164 41.45974 0.58050 0.00000 0.00000 -0.00001 0.00000 -0.08551 -0.09123 0.01590 0.01968 0.03918 0.01205 0.03395 -0.00130 -0.01530 0.01064 -0.03520 0.02519 0.00984 -0.01454 -0.00625 -0.05456 0.03146 0.00567 -0.00021 -0.00093 0.01034 -0.00206 -0.00503 0.00249 0.00286 -0.00823 -0.02095 0.00708 0.00361 0.01474 0.00495 0.00155 0.00809 0.02065 0.00369 0.02735 0.00884 0.01104 -0.00621 -0.00621 -0.00139 0.00100 0.01211 -0.00406 0.00895 -0.02971 0.00847 0.14640 -0.00215 -0.00011 -0.00273 -0.00197 -1.73068 0.45932 -0.00001 0.00002 0.00000 0.00001 -0.11341 -0.12142 0.02124 0.02629 0.05274 0.01617 0.04574 -0.00190 -0.02056 0.01426 -0.04740 0.03394 0.01324 -0.01962 -0.00825 -0.07334 0.04171 0.00666 0.00000 -0.00125 0.01333 -0.00272 -0.00803 0.00337 0.00397 -0.01225 -0.03066 0.01100 0.00540 0.02012 0.01028 0.00315 0.01068 0.02798 0.00530 0.03891 0.01421 0.01552 -0.00840 -0.01033 -0.00218 0.00262 0.01920 -0.00717 0.01437 -0.04732 0.01534 0.24606 0.00058 -0.00011 0.00182 0.00142 1.88635 0.00885 0.00018 -0.00021 0.00021 -0.00013 0.32205 0.35195 -0.06148 -0.07809 -0.16162 -0.04765 -0.14010 0.00700 0.06247 -0.04174 0.14548 -0.10711 -0.03970 0.06024 0.02099 0.20759 -0.10631 0.00436 -0.01054 0.00302 -0.02613 0.00602 0.05253 -0.00935 -0.01461 0.06195 0.15389 -0.06812 -0.03128 -0.06315 -0.12478 -0.03959 -0.02019 -0.07109 -0.01979 -0.15429 -0.09330 -0.06269 0.03169 0.09606 0.01114 -0.05262 -0.13258 0.07890 -0.11070 0.31124 -0.17106 -2.16801 0.00025 0.01050 0.00440 0.00359 -0.46098 -0.00701 0.00061 0.00023 0.00046 -0.00020 0.26062 0.32350 -0.07151 -0.10031 -0.15907 -0.06158 -0.15231 0.00210 0.07917 -0.06668 0.16115 -0.10543 -0.11214 0.13773 0.08145 0.77334 -0.58960 -0.24505 0.12584 0.00783 -0.28417 0.10150 -0.10871 -0.05515 -0.02409 -0.06083 -0.18582 0.14254 0.10570 -0.27025 0.69380 0.21921 -0.29655 -0.73136 -0.10341 -0.41364 0.20490 0.06282 -0.31562 -0.70906 0.01512 0.48921 0.15493 -0.21622 0.17350 -0.00624 0.56498 3.90182 -0.02298 0.02679 -0.04531 0.04439 0.52049 0.00064 -0.00003 -0.00002 0.00020 -0.00001 0.08413 -0.00917 -0.14871 -0.24595 0.26900 0.11240 0.15011 -0.16160 -0.00251 0.03483 -0.11930 0.01888 -0.25683 0.17956 0.01551 0.41467 0.24858 0.04919 0.14538 0.20058 0.26458 0.06215 0.05636 -0.09835 -0.01036 0.20907 -0.04495 -0.00642 0.16740 0.02414 -0.08940 -0.01434 0.06222 0.10992 -0.09821 0.17923 0.16981 0.15453 -0.11450 -0.25945 -0.43154 -0.55188 0.07928 0.05683 -0.00615 0.26000 0.09029 0.00364 -0.00588 0.00618 -0.00009 0.00504 -0.00259 -0.00147 0.00000 -0.00004 0.00020 -0.00010 -0.10884 -0.10005 -0.07308 -0.11340 0.08435 0.02208 -0.21261 -0.20398 0.05511 0.01717 0.43487 -0.25779 0.18531 0.04818 -0.05221 -0.13913 0.29535 0.09864 -0.06228 0.07608 0.06139 -0.06301 -0.06543 0.01880 -0.00350 0.01659 -0.27941 0.27365 0.24805 -0.04396 0.19916 0.00503 -0.00771 -0.32273 -0.01278 -0.09383 0.11202 -0.49463 0.36095 0.20524 -0.11560 -0.26087 0.02827 0.02797 -0.00959 0.05155 0.00208 0.04873 -0.00301 0.00754 0.00121 0.00052 0.00694 0.00037 0.00004 0.00003 -0.00005 0.00001 0.03054 0.02900 0.00082 0.03377 0.00303 0.19668 -0.05862 0.10683 -0.27107 0.23752 -0.03358 0.06561 0.34776 0.44556 -0.24733 0.09274 -0.03281 -0.05755 -0.01240 0.08517 -0.14071 -0.00974 0.07937 -0.02419 -0.16790 -0.01006 -0.01423 -0.12685 -0.06407 -0.00912 -0.06203 0.04188 0.04980 0.00377 0.16639 0.36642 -0.10521 -0.58655 -0.47286 -0.05522 0.01911 0.00676 -0.11548 0.02627 0.10046 0.01961 0.03162 -0.01354 0.00093 -0.00152 -0.00167 0.00149 -0.00242 -0.00106 0.00045 0.00000 -0.00154 0.00006 0.02011 0.02172 -0.01876 -0.04346 0.06400 0.03161 0.05730 -0.03759 -0.00770 0.02653 -0.06302 0.06187 -0.12290 0.07485 -0.02380 0.36233 0.29909 0.15401 0.20453 0.25880 0.44651 0.11336 -0.00934 -0.17209 -0.17956 0.42063 0.11291 -0.03649 -0.03348 0.09907 0.56643 0.19370 -0.11929 -0.42199 -0.02313 -0.47399 -0.00662 -0.18102 -0.23317 1.11856 1.63201 2.09357 -0.27211 -0.84377 0.47902 -0.80711 0.60547 0.29674 0.05174 -0.05585 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0.06199 -0.00195 0.05626 -0.00901 -0.05350 -0.07228 -0.10834 -0.29825 -0.02263 -0.02745 -0.16342 0.51372 -0.39355 0.76668 0.63516 0.56087 -0.38953 0.53615 -0.16275 0.02612 0.00820 0.01137 0.01135 -0.00448 -0.00069 -0.00100 -0.00023 0.00042 0.00430 -0.00718 0.00718 -0.00278 -0.01570 0.01849 -0.05182 -0.06065 0.02562 -0.11051 0.07743 0.03837 -0.03821 -0.13146 -0.10187 -0.24432 0.03555 0.38987 -0.72553 -1.09299 -0.77424 -0.11204 1.24513 0.73920 -0.35236 0.37991 1.78020 -0.59010 -0.90239 -0.08933 0.49967 0.10862 0.40308 0.31525 -0.42290 -0.70155 0.03496 -0.49467 0.05010 0.19365 1.56134 -1.17130 0.86248 -1.87544 -0.96072 -1.52894 -0.51951 -0.30623 0.46953 -0.13492 -0.13475 0.05077 -0.01133 0.03561 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 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13260 0.85897 0.97819 0.89289 0.93441 1.14796 1.28875 0.17991 0.32880 0.44337 1.16006 0.82999 0.92556 0.76477 1.10037 0.89026 0.85678 0.27041 -0.02299 0.24143 1.16054 0.82943 0.97375 0.80461 0.83609 1.05701 0.80562 0.11288 0.13771 0.23522 1.17427 0.81422 0.75383 0.58003 0.93163 0.74731 0.97728 0.09916 0.05858 0.20789 1.17424 0.81419 0.74966 0.61111 0.79144 0.93720 0.96903 0.08220 0.12315 0.24866 0.51323 0.23954 0.51835 0.24978 0.51211 0.22530 0.51186 0.22940 -2.9503 -3.1571 -0.0248 4.3212 -31.4107 -30.8106 -27.4689 1.7237 -0.6907 0.5923 -1.5139 -0.9139 2.4278 1.7237 -0.6907 0.5923 -5.9144 -2.3062 -0.3058 1.1484 1.6725 -1.0251 0.9029 0.7088 0.2527 -0.2864 -171.6232 -157.6447 -39.2066 1.1161 2.8649 -2.2924 -3.1845 -0.0818 0.3847 -61.3533 -34.0244 -31.6800 0.3501 -0.1214 -0.0347 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.311211 0.000000 1.535888 1.260109 0.000000 1.497876 2.423160 2.426795 0.000000 2.419193 1.511650 2.323361 1.556765 0.000000 2.115022 3.181300 3.162450 1.101975 2.226975 0.000000 2.115257 3.167490 3.151525 1.102225 2.226620 1.812558 0.000000 3.192620 2.125143 3.044705 2.245515 1.102736 3.021294 2.431201 0.000000 3.180030 2.124489 3.034338 2.246458 1.102829 2.433116 3.030899 1.788816 0.000000 8.1470075 7.6849373 4.1678649 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 737 LenP2D= 3075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.22D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -262.859493994810 -262.855982685222 0.003511309588 -262.904694011130 -0.048711325909 -262.902092820421 0.002601190710 -262.912102727788 -0.010009907367 -262.917477897806 -0.005375170018 -262.917507707030 -0.000029809224 -262.917510747132 -0.000003040102 -262.917502648500 0.000008098632 -262.917502649038 -0.000000000538 -262.917502668961 -0.000000019923 -262.917502668660 0.000000000301 -262.917502672319 -0.000000003659 -262.917502672579 -0.000000000260 -262.917502672582 -0.000000000003 -262.917502672583 -0.000000000001 -262.917502673 16 2.624190611009e+02 -9.719337842125e+02 2.682851730974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16074416e+00 -1.24211556e+00 -9.77446168e-03 1 2 3 4 5 6 7 8 9 8 7 7 6 6 1 1 1 1 -0.026457891 0.047370397 -0.009893507 0.028815744 -0.014901681 0.000021069 0.048708885 0.035617425 0.002997650 -0.036603354 -0.024760469 0.005607797 -0.015277517 -0.036997429 0.002098473 -0.003255386 0.002778341 -0.003176076 -0.003875215 -0.000781485 0.008117870 0.003911210 -0.004278701 0.001443772 0.004033524 -0.004046398 -0.007217049 0.048708885 0.020696847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -262.933649935412 -262.933933549091 -0.000283613679 -262.933914963420 0.000018585671 -262.933938791657 -0.000023828237 -262.933939337084 -0.000000545427 -262.933940331094 -0.000000994010 -262.933987130647 -0.000046799553 -262.933987151498 -0.000000020851 -262.933987149889 0.000000001609 -262.933987159181 -0.000000009292 -262.933987160831 -0.000000001650 -262.933987161006 -0.000000000175 -262.933987161025 -0.000000000019 -262.933987161025 0.000000000001 -262.933987161 14 2.618295161302e+02 -9.568728377411e+02 2.612855578979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 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 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 -18.809375 -14.112951 -14.069103 -9.970735 -9.966760 -1.031842 -0.896289 -0.744380 -0.606386 -0.552054 -0.471835 -0.460172 -0.422125 -0.384073 -0.362405 -0.332151 -0.308337 -0.254944 -0.238709 -0.095442 -0.011492 0.027728 0.085948 0.087913 0.118752 0.133180 0.183203 0.226761 0.228484 0.240958 0.286910 0.303669 0.320084 0.343335 0.350906 0.450782 0.477386 0.488819 0.519534 0.569263 0.602917 0.699616 0.770407 0.773293 0.891076 0.918839 0.965662 1.005640 1.060353 1.140810 1.185721 1.360537 1.626597 22.427050 22.560608 31.199575 31.480425 41.450880 29.117628 22.048465 22.045691 15.958825 15.956812 2.179670 2.662606 1.686029 1.669737 2.062049 1.032986 1.534830 1.582768 1.235246 1.546659 2.047719 2.025490 2.297297 2.224250 2.295155 2.983286 1.888197 1.207983 1.235724 1.303870 2.133917 1.290157 1.178898 1.739213 1.108565 2.088486 2.162676 2.605152 0.949882 2.281488 1.863506 1.891841 2.740658 1.947920 1.892929 2.353606 2.352551 2.633362 2.596439 2.924534 2.951479 2.764735 2.470774 3.137367 2.684988 3.337779 3.699633 4.980196 57.413038 57.380739 80.105093 80.047402 105.849269 2.618295161302D+02 PT167.400S Sat Sep 9 23:58:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O N N C C H H H H -0.185857 -0.016630 0.047147 -0.344196 -0.500898 0.247231 0.231870 0.262594 0.258739 0.00000 -1.03184 -0.89629 -0.74438 -0.60639 -0.55205 -0.47183 -0.46017 -0.42212 -0.38407 -0.36240 -0.33215 -0.30834 -0.25494 -0.23871 -0.09544 -0.01149 0.02773 0.08595 0.08791 0.11875 0.13318 0.18320 0.22676 0.22848 0.24096 0.28691 0.30367 0.32008 0.34334 0.35091 0.45078 0.47739 0.48882 0.51953 0.56926 0.60292 0.69962 0.77041 0.77329 0.89108 0.91884 0.96566 1.00564 1.06035 1.14081 1.18572 1.36054 1.62660 22.42705 22.56061 31.19958 31.48042 41.45088 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 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 -18.80938 -14.11295 -14.06910 -9.97073 -9.96676 -1.03184 -0.89629 -0.74438 -0.60639 -0.55205 -0.47183 -0.46017 -0.42212 -0.38407 -0.36240 -0.33215 -0.30834 -0.25494 -0.23871 -0.09544 -0.01149 0.02773 0.08595 0.08791 0.11875 0.13318 0.18320 0.22676 0.22848 0.24096 0.28691 0.30367 0.32008 0.34334 0.35091 0.45078 0.47739 0.48882 0.51953 0.56926 0.60292 0.69962 0.77041 0.77329 0.89108 0.91884 0.96566 1.00564 1.06035 1.14081 1.18572 1.36054 1.62660 22.42705 22.56061 31.19958 31.48042 41.45088 0.58054 0.00000 0.00000 0.00000 0.00000 -0.06840 -0.10706 0.01949 0.03448 0.02711 0.00098 0.03309 0.00267 0.00033 0.00044 -0.04152 0.02425 -0.00690 -0.00018 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-0.00024 0.00021 0.00035 0.00428 -0.00547 0.00095 -0.00354 -0.01086 0.03548 -0.04729 -0.08218 0.00731 0.04886 0.12715 -0.06532 -0.03550 0.02782 -0.12576 -0.17270 0.05921 -0.37678 -0.56953 -0.96819 -1.08887 -0.01722 1.26589 0.28956 -0.67335 0.53003 0.09723 0.33130 0.59915 -2.03904 -0.59729 -0.05052 0.63341 0.19330 0.02305 0.79927 -0.44479 -0.11960 -0.88817 -0.13843 1.19688 -1.61458 0.25879 1.58823 -0.28118 -2.09458 -0.09512 -0.22030 0.15543 -0.13452 -0.13771 0.01538 -0.00921 0.00573 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 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13279 0.85886 0.98712 0.92384 0.90808 1.08407 1.29614 0.23205 0.34609 0.46942 1.16010 0.83002 0.92671 0.76682 1.06805 0.89649 0.85796 0.28108 -0.02218 0.25279 1.16077 0.82927 0.98692 0.85143 0.80922 1.01889 0.79268 0.14663 0.11856 0.23451 1.17441 0.81428 0.75069 0.60728 0.88806 0.72939 0.97764 0.09672 0.06858 0.21193 1.17440 0.81418 0.75139 0.64124 0.75853 0.90915 0.96591 0.08967 0.11945 0.25003 0.51277 0.25158 0.51291 0.25203 0.50926 0.22697 0.50923 0.22711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O N N C C H H H H -0.238469 -0.017844 0.051118 -0.318984 -0.473965 0.235651 0.235055 0.263773 0.263664 0.00000 -1.00035575e+00 -1.39774390e+00 -1.90583441e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5427 -3.5527 -0.0484 4.3691 -31.1293 -30.8033 -27.7131 1.6424 0.7835 -0.6695 -1.2474 -0.9214 2.1688 1.6424 0.7835 -0.6695 -5.9419 -5.1719 -0.3185 1.6450 1.0614 1.1375 -0.0110 -0.7413 -0.7429 -0.0973 -188.3084 -170.9389 -42.3845 -1.5736 13.9432 -3.9568 -9.2109 10.6655 -7.5198 -66.2549 -35.7585 -33.2783 -3.9982 5.1778 0.1193 0 -262.9339872 5.01E-9 5.319E-4 -0.9274148,-0.6850379,1.6124526,1.2211099,0.5824991,-0.4977826 C01 [X(C2H4N2O1)] -1.0003558 -1.3977439 -0.0190583 @ 0.001131545 0.000330335 -0.000360638 0.000759508 -0.000704755 -0.000743027 -0.001032369 0.001175320 0.000727980 -0.000508587 -0.000697071 -0.000005387 -0.000517405 -0.000397097 0.000532409 0.000103038 0.000087117 -0.000084584 0.000070058 0.000053880 0.000022473 -0.000015060 0.000033693 0.000024965 0.000009271 0.000118577 -0.000114190 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000166854 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29546.inp" -scrdir="/scratch/" chk=000166854-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 000166854 1 2 3 4 5 6 7 8 9 16 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 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| 0.001158 0.000531 0.021537 0.009549 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.778987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 170.8237811225 58 136 58 19 19 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.311211 0.000000 1.535887 1.260109 0.000000 1.497875 2.423160 2.426795 0.000000 2.419192 1.511650 2.323361 1.556766 0.000000 2.115022 3.181300 3.162450 1.101975 2.226975 0.000000 2.115257 3.167490 3.151524 1.102225 2.226621 1.812558 0.000000 3.192620 2.125143 3.044705 2.245515 1.102737 3.021294 2.431201 0.000000 3.180030 2.124488 3.034338 2.246458 1.102829 2.433116 3.030900 1.788816 0.000000 C2H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:3.2,4.2/rA:9ON2N2CCHHHH/rB:;s1s2;s1;s2s4;s4;s4;s5;s5;/rC:;;;;;;;;; 8.1470078 7.6849384 4.1678654 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= 741 NPrTT= 3858 LenC2= 737 LenP2D= 3075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.22D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -262.875820451766 -262.883571271108 -0.007750819342 -262.879296097906 0.004275173202 -262.773136688237 0.106159409669 -262.925902827286 -0.152766139048 -262.933579924023 -0.007677096737 -262.933930805490 -0.000350881467 -262.933947687820 -0.000016882330 -262.933949033294 -0.000001345474 -262.933984572450 -0.000035539156 -262.933984533810 0.000000038640 -262.933984587062 -0.000000053251 -262.933984602269 -0.000000015208 -262.933984604938 -0.000000002669 -262.933984605369 -0.000000000430 -262.933984605370 -0.000000000001 -262.933984605372 -0.000000000002 -262.933984605 17 2.618295912777e+02 -9.568730089823e+02 2.612856519767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 939524096 MDV= 938030029 LenX= 938030029 LenY= 938026224 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343422. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.47D-15 3.33D-09 XBig12= 9.87D+01 5.87D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.47D-15 3.33D-09 XBig12= 9.59D+01 2.65D+00. 27 vectors produced by pass 2 Test12= 2.47D-15 3.33D-09 XBig12= 2.94D-01 1.13D-01. 27 vectors produced by pass 3 Test12= 2.47D-15 3.33D-09 XBig12= 2.06D-04 3.32D-03. 18 vectors produced by pass 4 Test12= 2.47D-15 3.33D-09 XBig12= 4.53D-08 3.90D-05. 3 vectors produced by pass 5 Test12= 2.47D-15 3.33D-09 XBig12= 4.66D-12 4.48D-07. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 36.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 41.728 -1.855 42.655 -0.012 0.014 25.120 78.429 -13.257 109.029 -0.102 0.212 38.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73S Sat Sep 9 23:59:01 2017 -18.80937 -14.11294 -14.06910 -9.97073 -9.96676 -1.03184 -0.89629 -0.74438 -0.60638 -0.55205 -0.47183 -0.46017 -0.42212 -0.38407 -0.36240 -0.33215 -0.30833 -0.25494 -0.23871 -0.09544 -0.01149 0.02774 0.08595 0.08792 0.11876 0.13319 0.18321 0.22680 0.22849 0.24102 0.28692 0.30367 0.32009 0.34328 0.35091 0.45079 0.47740 0.48883 0.51955 0.56927 0.60296 0.69963 0.77042 0.77330 0.89108 0.91883 0.96566 1.00564 1.06035 1.14080 1.18571 1.36054 1.62659 22.42706 22.56062 31.19958 31.48043 41.45088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O N N C C H H H H -0.238480 -0.017893 0.051146 -0.318944 -0.473904 0.235629 0.235032 0.263760 0.263653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N N C C -0.238480 -0.017893 0.051146 0.151717 0.053509 0.00000 1.35694944e+00 1.05520003e+00 -1.20107322e-03 4.17278578e+01 -1.85508414e+00 4.26545711e+01 -1.19205138e-02 1.36928020e-02 2.51200090e+01 -25.9279 -5.9512 -0.0005 0.0003 0.0009 16.4891 103.1686 468.9301 532.8940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 103.1028 468.9247 532.8937 717.2673 819.3602 827.9412 853.1367 886.1667 963.3428 1077.7179 1124.7299 1199.8443 1269.4988 1294.4094 1449.5600 1485.6114 1525.3693 3027.8056 3039.2973 3086.4938 3110.0378 2.1983 4.6299 11.1307 7.0253 1.2022 10.1547 9.1332 6.5544 3.4625 1.5724 1.1143 1.1046 1.3174 1.2697 1.1860 1.1026 5.0993 1.0558 1.0604 1.1097 1.1096 0.0138 0.5998 1.8623 2.1295 0.4755 4.1013 3.9166 3.0326 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0.888 1.177 0.581 0.257970e-17 -17.588431 -40.498858 0.452980e+13 12.656079 29.141700 0.199816e-29 -29.699370 -68.385327 1 0.198930e+01 0.298701 0.687785 2 0.360030e+00 -0.443661 -1.021568 3 0.299305e+00 -0.523887 -1.206293 0.350865e+01 0.545140 1.255231 1 0.255118e+01 0.406741 0.936555 2 0.111613e+01 0.047716 0.109871 3 0.108274e+01 0.034523 0.079493 0.100000e+01 0.000000 0.000000 0.240296e+08 7.380747 16.994797 0.537270e+05 4.730193 10.891671 000166854 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4490 2.6821 -0.0031 4.3691 -30.7613 -31.8808 -27.5051 1.3629 0.0154 -0.0315 -0.7122 -1.8317 2.5439 1.3629 0.0154 -0.0315 10.8312 5.7411 -0.0149 3.5079 -3.0555 -0.0469 1.9617 0.7590 0.0045 0.0188 -196.3032 -175.7859 -37.0277 -1.4947 -0.0762 5.5055 0.0429 0.0408 -0.0744 -66.1418 -34.5504 -32.4258 0.0087 0.0471 0.6875 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