Gaussian 09 GINC-KIMIK2031 CBGUSER 000146626 EM64L-G09RevD.01 20-Jul-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 108.05499999999999 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7432.inp" -scrdir="/scratch/" chk=000146626.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 000146626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 5 18 4 4 6 8 6 7 11 9 10 12 13 14 15 16 17 1.4273 0.9724 1.2368 1.3217 1.4565 1.4704 1.5307 1.5233 1.0962 1.1 1.0999 1.0956 1.0958 1.0938 1.0974 1.0965 1.0972 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 4 4 6 2 1 1 1 6 6 7 3 3 3 5 5 9 5 5 5 12 12 13 3 3 3 15 15 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 6 8 8 3 6 7 11 7 11 11 5 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 107.5404 114.5703 111.3877 109.9304 111.0391 108.6878 107.6116 107.1759 113.1094 110.8311 109.2016 112.112 110.8978 111.8898 106.6813 110.4179 104.4503 110.272 110.9489 111.9215 106.5325 108.2624 108.7163 111.3147 110.5587 112.144 106.0179 108.2135 108.3495 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 18 18 18 6 8 4 4 4 8 8 8 4 4 4 6 6 6 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 11 2 2 5 9 10 5 9 10 15 16 17 15 16 17 3 9 10 3 9 10 3 9 10 12 13 14 12 13 14 12 13 14 59.8258 -177.3489 -60.0075 -144.4381 89.9984 81.9132 -158.9573 -42.7719 -151.7654 -32.6359 83.5494 -55.135 -172.6954 66.265 176.766 59.2056 -61.834 -178.9289 59.4912 -53.4331 61.6248 -59.955 -172.8793 -61.3971 177.0231 64.0988 55.6233 -62.1662 176.2032 175.6867 57.8972 -63.7334 -60.3935 -178.1829 60.1864 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|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 91 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2283 LenP2D= 8376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00171 0.00351 0.00442 0.00552 0.00884 0.03207 0.04306 0.04533 0.05307 0.05623 0.05636 0.05801 0.07334 0.07552 0.07575 0.09998 0.13264 0.15466 0.15865 0.15903 0.15974 0.16041 0.16126 0.16610 0.16796 0.20475 0.22123 0.23919 0.25814 0.29928 0.30536 0.33074 0.33737 0.33846 0.34013 0.34063 0.34097 0.34155 0.34172 0.34406 0.35706 0.37240 0.38198 0.43619 0.52560 0.53223 0.86381 RFO step: Lambda=-5.17711707D-08. 1 2 3 0.00093163 0.00000144 0.00000000 0.00000147 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.78785 1.87313 2.43090 2.62642 2.78480 2.78496 2.94028 2.89053 2.10013 2.08662 2.09022 2.08398 2.08813 2.08621 2.08509 2.08512 2.08915 1.91220 1.99184 2.15095 2.14028 2.01244 1.89258 1.84835 1.93134 1.99029 1.88245 1.91897 1.98254 1.90121 1.88302 1.90204 1.90257 1.89046 1.91281 1.92972 1.93567 1.88593 1.89024 1.90836 1.87151 1.93349 1.92950 1.91812 1.90790 1.90309 1.18336 -2.95693 -0.87800 -3.12792 0.02941 1.40596 -2.75376 -0.70519 -1.75127 0.37220 2.42077 -0.10479 -2.19786 1.97363 3.05386 0.96079 -1.15090 -3.12933 1.03086 -1.02918 1.09952 -1.02348 -3.08352 -1.03714 3.12305 1.06301 1.00675 -1.07036 3.09287 3.08633 1.00923 -1.11073 -1.08033 3.12575 1.00580 0.00002 0.00000 -0.00006 0.00010 -0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 0.00001 -0.00004 -0.00003 -0.00003 -0.00015 0.00004 0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00001 -0.00007 -0.00019 0.00007 0.00012 0.00004 -0.00019 0.00007 0.00002 -0.00021 0.00020 0.00011 0.00012 0.00011 0.00001 -0.00026 0.00009 -0.00008 0.00016 -0.00012 -0.00004 0.00004 0.00005 -0.00008 0.00002 0.00020 0.00004 -0.00023 0.00005 -0.00008 0.00335 0.00303 0.00322 0.00004 0.00042 0.00065 0.00048 0.00046 0.00027 0.00011 0.00008 0.00166 0.00182 0.00176 0.00208 0.00223 0.00217 0.00009 0.00005 0.00024 0.00026 0.00022 0.00041 0.00011 0.00008 0.00027 0.00047 0.00040 0.00061 0.00016 0.00009 0.00030 0.00035 0.00027 0.00049 0.00002 -0.00003 -0.00004 0.00023 -0.00004 -0.00009 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00010 0.00015 -0.00001 -0.00012 0.00000 0.00004 0.00007 -0.00001 0.00001 0.00003 -0.00006 0.00010 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00005 0.00060 0.00062 0.00066 0.00005 -0.00023 -0.00088 -0.00091 -0.00090 -0.00060 -0.00063 -0.00062 0.00016 0.00013 0.00016 -0.00014 -0.00017 -0.00014 -0.00049 -0.00043 -0.00038 -0.00046 -0.00040 -0.00034 -0.00052 -0.00045 -0.00040 0.00055 0.00054 0.00055 0.00045 0.00044 0.00045 0.00050 0.00048 0.00050 0.00014 -0.00002 -0.00009 0.00020 -0.00007 -0.00023 0.00006 0.00000 -0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00001 -0.00007 -0.00024 -0.00003 0.00027 0.00003 -0.00030 0.00008 0.00006 -0.00014 0.00018 0.00013 0.00015 0.00006 0.00012 -0.00027 0.00003 -0.00009 0.00019 -0.00013 -0.00007 0.00004 0.00005 -0.00007 0.00004 0.00024 0.00006 -0.00024 0.00003 -0.00013 0.00395 0.00365 0.00388 0.00009 0.00020 -0.00022 -0.00043 -0.00044 -0.00033 -0.00053 -0.00054 0.00182 0.00195 0.00192 0.00193 0.00206 0.00203 -0.00040 -0.00038 -0.00014 -0.00020 -0.00018 0.00006 -0.00040 -0.00038 -0.00014 0.00102 0.00093 0.00116 0.00062 0.00052 0.00075 0.00085 0.00075 0.00098 2.78798 1.87311 2.43081 2.62662 2.78473 2.78473 2.94034 2.89053 2.10009 2.08663 2.09020 2.08397 2.08814 2.08623 2.08514 2.08517 2.08916 1.91213 1.99160 2.15091 2.14056 2.01247 1.89228 1.84842 1.93140 1.99014 1.88263 1.91909 1.98268 1.90127 1.88314 1.90177 1.90260 1.89037 1.91300 1.92959 1.93559 1.88597 1.89029 1.90829 1.87155 1.93373 1.92955 1.91788 1.90793 1.90296 1.18730 -2.95328 -0.87413 -3.12783 0.02960 1.40574 -2.75419 -0.70563 -1.75159 0.37167 2.42022 -0.10297 -2.19591 1.97555 3.05580 0.96285 -1.14887 -3.12973 1.03048 -1.02932 1.09932 -1.02366 -3.08345 -1.03754 3.12267 1.06287 1.00777 -1.06943 3.09403 3.08695 1.00975 -1.10998 -1.07948 3.12651 1.00678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000018 0.003756 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 5 18 4 4 6 8 6 7 11 9 10 12 13 14 15 16 17 1.4753 0.9912 1.2864 1.3898 1.4737 1.4737 1.5559 1.5296 1.1113 1.1042 1.1061 1.1028 1.105 1.104 1.1034 1.1034 1.1055 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 4 4 6 2 1 1 1 6 6 7 3 3 3 5 5 9 5 5 5 12 12 13 3 3 3 15 15 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 6 8 8 3 6 7 11 7 11 11 5 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 109.5612 114.1241 123.2403 122.6292 115.3044 108.437 105.9024 110.6577 114.0351 107.8565 109.9488 113.591 108.9316 107.8892 108.9788 109.0091 108.3152 109.5959 110.5649 110.9055 108.0558 108.3028 109.3412 107.2296 110.781 110.552 109.9 109.3145 109.0391 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 18 18 18 6 8 4 4 4 8 8 8 4 4 4 6 6 6 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 11 2 2 5 9 10 5 9 10 15 16 17 15 16 17 3 9 10 3 9 10 3 9 10 12 13 14 12 13 14 12 13 67.8014 -169.4199 -50.3059 -179.2168 1.685 80.5555 -157.779 -40.4045 -100.3401 21.3253 138.6998 -6.0039 -125.9281 113.0808 174.9735 55.0493 -65.9419 -179.2972 59.0637 -58.9678 62.998 -58.6411 -176.6725 -59.4236 178.9373 60.9059 57.6823 -61.3272 177.2084 176.834 57.8244 -63.64 -61.8981 179.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.184396 0.000000 3.705396 2.109550 0.000000 4.331958 1.236791 1.321686 0.000000 1.427316 3.831411 2.478497 3.105547 0.000000 2.404258 3.346342 1.456493 2.338614 1.530730 0.000000 2.381920 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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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13231 0.85949 0.94493 0.90807 1.11133 1.31434 1.03505 0.38256 0.49695 0.23723 1.13269 0.85890 0.99292 0.90855 1.03440 0.97335 1.30423 0.30812 0.27963 0.39787 1.15935 0.83070 0.85545 0.67941 0.93557 0.98898 1.12820 0.08388 0.13491 0.24141 1.16023 0.82976 0.94867 0.85689 0.78792 0.84009 1.13811 0.12300 0.07654 0.20072 1.17440 0.81411 0.74758 0.51649 0.75760 0.90497 0.90220 0.02296 0.08612 0.11764 1.17430 0.81410 0.74009 0.60896 0.80378 0.92127 0.93621 0.06059 0.15350 0.21553 1.17420 0.81431 0.72851 0.67241 0.93776 0.93274 0.86418 0.21995 0.22617 0.12378 1.17423 0.81433 0.73625 0.68921 0.92167 0.82548 0.95355 0.20167 0.14505 0.19791 0.51220 0.25759 0.51517 0.25404 0.52333 0.26499 0.51188 0.24983 0.51228 0.27473 0.50981 0.25290 0.51161 0.23000 0.51316 0.23663 0.51451 0.25470 0.50030 0.16189 0.2009 3.1131 0.4121 3.1467 -58.4708 -47.5319 -45.9607 -7.2199 3.5761 0.1476 -7.8163 3.1226 4.6938 -7.2199 3.5761 0.1476 -32.3377 -2.6164 11.7483 0.9621 9.4554 1.6164 10.1501 1.0421 -0.1282 2.1308 -1040.9590 -288.1921 -204.3744 -16.3453 15.3326 8.6273 -5.5107 26.6729 0.5080 -213.2771 -167.1781 -79.6792 3.9956 0.4210 8.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.664673 0.000000 3.792932 2.261587 0.000000 4.448305 1.286376 1.389841 0.000000 1.475265 4.320343 2.535317 3.185524 0.000000 2.459519 3.570838 1.473652 2.403647 1.555931 0.000000 2.398478 4.850963 3.118964 3.980216 1.529605 2.588301 0.000000 4.779443 2.748612 1.473737 2.519737 3.544956 2.585651 3.559107 0.000000 2.686731 4.344095 2.108728 3.303411 2.181201 1.104190 2.822283 2.667373 0.000000 2.687184 3.765806 2.096782 2.520893 2.183002 1.106096 3.522744 3.378373 1.791726 0.000000 2.137354 4.002974 2.769826 2.913353 1.111343 2.171738 2.175943 3.962690 3.083274 2.496151 0.000000 2.612138 5.674380 4.126698 4.817539 2.165022 3.530421 1.102793 4.620701 3.808963 4.333779 2.518010 0.000000 2.658258 5.447078 3.471748 4.588307 2.179017 2.834418 1.104989 3.614259 2.619423 3.820749 3.098190 1.786766 0.000000 3.379054 4.244532 2.855161 3.622354 2.182560 2.884626 1.103977 3.047728 3.233592 3.885689 2.510711 1.788736 1.802165 0.000000 5.675039 2.247500 2.086304 2.567322 4.334202 3.462880 4.314733 1.103383 3.717069 4.136212 4.530243 5.301164 4.513011 3.594236 0.000000 4.620266 3.560308 2.131497 3.274789 3.419947 2.865693 2.973391 1.103400 2.795859 3.865947 3.964837 3.989385 2.889714 2.388057 1.806585 0.000000 5.181013 3.448279 2.130265 3.201565 4.154009 2.936157 4.268025 1.105532 2.673713 3.579521 4.718785 5.364912 4.092643 3.937064 1.801826 1.798764 0.000000 0.991217 5.763073 4.060160 4.493807 2.034236 2.701073 3.270145 5.230438 3.064513 2.508438 2.355749 3.479743 3.606626 4.153134 6.080498 5.254411 5.581249 0.000000 3.6728960 1.0804316 0.9922542 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2274 LenP2D= 8352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -417.506047852989 -417.479920475747 0.026127377241 -416.978129756975 0.501790718772 -417.612562661003 -0.634432904028 -417.692586881804 -0.080024220800 -417.705912392032 -0.013325510228 -417.713770070088 -0.007857678055 -417.714167667468 -0.000397597381 -417.714240768694 -0.000073101225 -417.714248298029 -0.000007529336 -417.714254276281 -0.000005978252 -417.714261736745 -0.000007460464 -417.714263600408 -0.000001863663 -417.714266761740 -0.000003161332 -417.714266814199 -0.000000052459 -417.714266811610 0.000000002590 -417.714266817377 -0.000000005768 -417.714266819615 -0.000000002238 -417.714266819807 -0.000000000192 -417.714266819826 -0.000000000018 -417.714266819823 0.000000000002 -417.714266820 21 4.166543523925e+02 -1.780386955224e+03 5.446474868945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13741631. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90565169e-02 1.22478897e+00 1.62143130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025950212 0.010997175 -0.004845196 -0.054404862 -0.035752739 -0.020204546 0.048301059 0.080572011 -0.051533043 0.006232590 -0.049469144 0.077406950 -0.009644175 -0.012348439 -0.010983117 0.010586303 0.004063347 0.007712460 0.002744730 -0.000565383 -0.001251031 -0.015723076 0.007382208 -0.028203433 -0.002641858 0.001583313 -0.005560417 -0.002385499 -0.002396000 0.011876644 -0.010694916 -0.009241832 0.002284138 0.003805909 -0.004346763 0.001515008 0.000387353 0.006581064 -0.002121562 -0.006069390 -0.001186698 -0.000776918 -0.003237553 -0.003300249 -0.000073656 0.003740317 0.000078318 -0.001557776 -0.000051290 0.003718002 0.008384610 0.003104147 0.003631809 0.017930885 0.080572011 0.022799439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -417.778967593141 -417.779016952611 -0.000049359470 -417.779017022783 -0.000000070172 -417.779011759315 0.000005263468 -417.779011358712 0.000000400603 -417.779011855515 -0.000000496802 -417.779011847557 0.000000007957 -417.779011884280 -0.000000036722 -417.779011885034 -0.000000000754 -417.779011885045 -0.000000000011 -417.779011885053 -0.000000000008 -417.779011885 11 4.159290930649e+02 -1.762087166498e+03 5.360389917433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13740679. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774549 -18.772523 -14.108122 -14.071531 -9.968147 -9.952196 -9.940676 -9.896150 -1.037194 -0.940203 -0.881282 -0.717459 -0.690963 -0.655987 -0.563613 -0.518834 -0.483367 -0.455859 -0.453189 -0.437437 -0.403864 -0.379836 -0.369843 -0.365978 -0.348800 -0.337351 -0.329704 -0.320335 -0.291757 -0.244307 -0.220759 -0.186464 -0.091271 0.025124 0.067766 0.078047 0.094341 0.100684 0.103293 0.116662 0.119090 0.137268 0.148290 0.164506 0.172960 0.184953 0.190496 0.201238 0.217200 0.230750 0.248648 0.257965 0.276684 0.298707 0.323361 0.333596 0.358709 0.378875 0.388146 0.399004 0.419160 0.447928 0.458953 0.529823 0.538897 0.602980 0.622470 0.678984 0.685107 0.713924 0.725047 0.747497 0.793872 0.838609 0.869985 0.884665 0.910078 0.951678 0.997212 1.028678 1.043173 1.065360 1.078927 1.126360 1.130747 1.144701 1.175960 1.260926 1.328449 1.362023 1.614664 1.658266 22.439524 22.515547 22.601290 22.622451 31.293210 31.430147 41.473218 41.492560 29.117470 29.118818 22.049636 22.046200 15.961246 15.957197 15.957232 15.956087 2.444722 2.511274 2.194548 1.658996 1.750695 1.613359 1.675574 1.699615 1.342804 1.434248 1.752418 1.517670 1.257064 1.237380 1.435246 1.473331 1.200405 1.472214 1.242888 2.060885 2.003542 2.174232 2.138250 2.509299 2.471265 1.587755 1.528820 1.399472 1.211287 1.480902 2.031707 1.203450 1.491140 1.241620 1.522989 1.295837 1.260305 1.548662 1.366991 1.595471 1.932130 2.222655 1.469567 1.050840 1.625079 1.626863 1.530497 1.906273 2.274631 1.903717 2.170641 2.773254 2.057263 2.148252 2.210047 2.126028 2.217580 2.393309 2.419626 2.283484 2.406956 2.545915 2.460268 2.412770 2.729821 2.797398 2.965023 2.993890 2.851211 2.838947 2.798876 2.729076 2.548623 2.638680 2.705166 2.617846 2.823915 2.685280 3.026277 3.004094 3.237038 3.542187 4.932888 4.751161 57.415373 57.393558 57.393097 57.380915 80.095090 80.056843 105.851181 105.848121 4.159290930649D+02 PT999.900S 2017-07-20T17:26:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C H H H H H H H H H H -0.422258 -0.190659 -0.037851 0.038065 -0.044070 -0.428327 -0.694008 -0.659337 0.230208 0.230783 0.211675 0.238295 0.212997 0.237290 0.258396 0.250209 0.230786 0.337804 0.00000 -9.95220 -9.94068 -9.89615 -1.03719 -0.94020 -0.88128 -0.71746 -0.69096 -0.65599 -0.56361 -0.51883 -0.48337 -0.45586 -0.45319 -0.43744 -0.40386 -0.37984 -0.36984 -0.36598 -0.34880 -0.33735 -0.32970 -0.32034 -0.29176 -0.24431 -0.22076 -0.18646 -0.09127 0.02512 0.06777 0.07805 0.09434 0.10068 0.10329 0.11666 0.11909 0.13727 0.14829 0.16451 0.17296 0.18495 0.19050 0.20124 0.21720 0.23075 0.24865 0.25796 0.27668 0.29871 0.32336 0.33360 0.35871 0.37887 0.38815 0.39900 0.41916 0.44793 0.45895 0.52982 0.53890 0.60298 0.62247 0.67898 0.68511 0.71392 0.72505 0.74750 0.79387 0.83861 0.86999 0.88466 0.91008 0.95168 0.99721 1.02868 1.04317 1.06536 1.07893 1.12636 1.13075 1.14470 1.17596 1.26093 1.32845 1.36202 1.61466 1.65827 22.43952 22.51555 22.60129 22.62245 31.29321 31.43015 41.47322 41.49256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77455 -18.77252 -14.10812 -14.07153 -9.96815 -9.95220 -9.94068 -9.89615 -1.03719 -0.94020 -0.88128 -0.71746 -0.69096 -0.65599 -0.56361 -0.51883 -0.48337 -0.45586 -0.45319 -0.43744 -0.40386 -0.37984 -0.36984 -0.36598 -0.34880 -0.33735 -0.32970 -0.32034 -0.29176 -0.24431 -0.22076 -0.18646 -0.09127 0.02512 0.06777 0.07805 0.09434 0.10068 0.10329 0.11666 0.11909 0.13727 0.14829 0.16451 0.17296 0.18495 0.19050 0.20124 0.21720 0.23075 0.24865 0.25796 0.27668 0.29871 0.32336 0.33360 0.35871 0.37887 0.38815 0.39900 0.41916 0.44793 0.45895 0.52982 0.53890 0.60298 0.62247 0.67898 0.68511 0.71392 0.72505 0.74750 0.79387 0.83861 0.86999 0.88466 0.91008 0.95168 0.99721 1.02868 1.04317 1.06536 1.07893 1.12636 1.13075 1.14470 1.17596 1.26093 1.32845 1.36202 1.61466 1.65827 22.43952 22.51555 22.60129 22.62245 31.29321 31.43015 41.47322 41.49256 -0.00019 0.58058 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00093 -0.12515 0.01621 0.03645 0.00184 0.00569 0.02127 0.00215 0.01258 0.01198 -0.00391 0.01321 -0.00006 -0.00738 0.00374 0.00902 0.02094 0.01548 0.00567 0.00638 -0.04107 -0.00327 0.00230 0.00035 -0.00060 0.05228 -0.00233 -0.00127 -0.01006 0.01560 0.01597 -0.00198 0.01169 -0.00217 0.00222 -0.01156 -0.00071 0.01406 -0.00426 -0.00917 -0.00484 -0.00082 -0.00218 -0.00023 -0.00104 0.01127 0.01484 -0.00265 -0.01116 -0.00142 -0.00443 0.00325 0.01087 -0.00524 0.00353 0.01018 -0.00039 0.00315 0.01858 0.01109 0.00457 0.00166 0.01072 -0.00349 -0.00553 0.01591 -0.01096 -0.03463 0.01636 0.02464 -0.02794 0.00660 0.00793 0.00009 -0.00269 -0.00535 -0.01214 0.00088 0.00780 0.03145 -0.03795 -0.00033 0.07973 -0.10769 -0.00429 -0.00022 0.00012 -0.00032 -0.00321 -0.00172 -1.63872 0.55632 -0.00014 0.45930 0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00128 -0.16620 0.02154 0.04861 0.00244 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0.95968 -0.80130 0.55488 1.12796 -0.67194 -0.79532 0.38522 0.16680 0.19717 0.25174 0.02751 0.04798 0.13217 -0.30348 -0.02172 0.28255 0.09017 -0.45974 0.09914 -0.16409 -0.03461 0.01104 0.04609 -0.04287 -0.02321 -0.01989 -0.02929 0.01066 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85946 0.94695 0.92195 1.07594 1.32172 1.03182 0.37521 0.52116 0.25576 1.13272 0.85894 0.98681 0.92946 0.93333 1.17872 1.18864 0.22468 0.43122 0.42433 1.15942 0.83088 0.85004 0.66134 0.97228 1.01324 1.02234 0.13339 0.20255 0.21194 1.16049 0.82964 0.96006 0.84655 0.89610 0.84536 0.94691 0.03943 0.19163 0.23099 1.17450 0.81416 0.74947 0.52539 0.72800 0.91421 0.88179 0.01368 0.13774 0.09149 1.17435 0.81418 0.74015 0.61969 0.76985 0.92925 0.93650 0.04997 0.16669 0.17857 1.17422 0.81433 0.72742 0.68094 0.92882 0.93226 0.85919 0.21692 0.23709 0.11567 1.17421 0.81446 0.73324 0.69991 0.95180 0.90546 0.84480 0.19504 0.17791 0.13829 0.50987 0.26278 0.51132 0.25276 0.51486 0.26569 0.50807 0.24637 0.50818 0.27185 0.50913 0.27923 0.49995 0.22575 0.50974 0.24307 0.50791 0.24782 0.48973 0.16850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C H H H H H H H H H H -0.442345 -0.288844 -0.057424 0.052832 -0.030442 -0.379196 -0.686857 -0.635132 0.227349 0.235920 0.219453 0.245553 0.219971 0.211636 0.274301 0.247192 0.244266 0.341768 0.00000 7.25604309e-01 8.86755470e-01 -2.69537183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8443 2.2539 -0.6851 2.9918 -63.4742 -47.8118 -44.6599 -7.3177 7.1305 0.6660 -11.4922 4.1702 7.3221 -7.3177 7.1305 0.6660 2.7459 -12.3251 -2.7158 1.5943 3.1302 -4.6472 13.7929 -3.8356 -5.9832 -3.6228 -1194.5681 -198.6248 -269.8135 -42.4072 73.5320 0.4742 19.6857 52.2267 22.1867 -212.9048 -185.4253 -83.8770 10.9440 10.6728 -3.0593 0 -417.7790119 7.643E-9 3.921E-5 -8.5441931,3.1004108,5.4437822,-5.4405461,5.3013616,0.4951287 C01 [X(C4H10N2O2)] 0.7256043 0.8867555 -0.2695372 @ 0.000002363 0.000046229 0.000025842 0.000057452 0.000009503 0.000012060 0.000061560 0.000158972 -0.000094468 -0.000108100 -0.000084209 0.000016854 -0.000011838 -0.000039781 -0.000018425 -0.000059715 -0.000036891 0.000000899 0.000015132 -0.000011074 0.000006019 0.000035060 -0.000058963 0.000069754 0.000013810 -0.000000664 0.000007204 0.000001388 0.000003280 0.000001971 0.000004318 0.000004242 0.000005468 -0.000002643 0.000000699 -0.000002929 0.000004677 0.000003785 0.000011156 0.000000683 0.000007578 0.000002252 -0.000009063 0.000005735 -0.000016721 -0.000003085 0.000013445 -0.000011315 -0.000001013 0.000011182 -0.000012596 -0.000000986 -0.000033066 -0.000003025 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000146626 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9040.inp" -scrdir="/scratch/" chk=000146626-Freq.chk nprocshared=8 mem=21GB #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 000146626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 1 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 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| 0.000181 0.000054 0.096782 0.025171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.677772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.3400571318 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.664673 0.000000 3.792932 2.261587 0.000000 4.448306 1.286376 1.389841 0.000000 1.475265 4.320343 2.535317 3.185525 0.000000 2.459519 3.570838 1.473652 2.403647 1.555932 0.000000 2.398478 4.850963 3.118965 3.980217 1.529604 2.588302 0.000000 4.779443 2.748611 1.473737 2.519736 3.544956 2.585651 3.559107 0.000000 2.686731 4.344095 2.108728 3.303411 2.181201 1.104190 2.822283 2.667372 0.000000 2.687184 3.765806 2.096782 2.520893 2.183002 1.106095 3.522744 3.378373 1.791726 0.000000 2.137355 4.002975 2.769826 2.913354 1.111343 2.171739 2.175943 3.962690 3.083275 2.496152 0.000000 2.612138 5.674380 4.126698 4.817539 2.165021 3.530421 1.102793 4.620700 3.808963 4.333778 2.518010 0.000000 2.658257 5.447078 3.471748 4.588307 2.179017 2.834418 1.104989 3.614259 2.619422 3.820749 3.098191 1.786766 0.000000 3.379055 4.244533 2.855161 3.622355 2.182560 2.884627 1.103977 3.047728 3.233591 3.885690 2.510712 1.788736 1.802166 0.000000 5.675039 2.247499 2.086303 2.567322 4.334202 3.462880 4.314733 1.103383 3.717068 4.136212 4.530243 5.301163 4.513012 3.594236 0.000000 4.620266 3.560308 2.131497 3.274789 3.419947 2.865693 2.973391 1.103400 2.795858 3.865946 3.964837 3.989384 2.889714 2.388057 1.806586 0.000000 5.181012 3.448279 2.130265 3.201565 4.154009 2.936157 4.268025 1.105532 2.673712 3.579520 4.718786 5.364911 4.092642 3.937064 1.801826 1.798764 0.000000 0.991217 5.763073 4.060160 4.493807 2.034236 2.701073 3.270145 5.230438 3.064513 2.508437 2.355749 3.479743 3.606626 4.153135 6.080498 5.254411 5.581249 0.000000 C4H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/CRV:5.2,8.1/rA:18OO1NN2CCCCHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s5;s3;s6;s6;s5;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 3.6728968 1.0804314 0.9922541 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= 2346 NPrTT= 11826 LenC2= 2274 LenP2D= 8352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -417.553527733462 -417.587682924757 -0.034155191295 -417.573531220316 0.014151704441 -417.293905175761 0.279626044556 -417.293979247238 -0.000074071477 -417.169150764929 0.124828482309 -417.519292054560 -0.350141289631 -417.387036778640 0.132255275920 -417.775966860980 -0.388930082340 -417.778268581456 -0.002301720477 -417.778961988414 -0.000693406957 -417.779009829226 -0.000047840812 -417.779022246868 -0.000012417642 -417.779022752777 -0.000000505909 -417.779022790371 -0.000000037594 -417.779022790896 -0.000000000526 -417.779022791005 -0.000000000108 -417.779022791009 -0.000000000004 -417.779022791 18 4.159291000618e+02 -1.762087132522e+03 5.360389525376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13741047. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13736612. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 1.68D+02 1.01D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 1.81D+02 2.91D+00. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 5.34D-01 1.16D-01. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 2.09D-04 2.23D-03. 27 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 1.82D-08 1.83D-05. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 7.45D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.482 2.554 65.319 8.183 3.008 55.041 161.768 20.685 111.512 39.582 17.016 97.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.300S 2017-07-20T17:31:46.000+02:00 -18.77455 -18.77252 -14.10812 -14.07152 -9.96815 -9.95219 -9.94067 -9.89615 -1.03720 -0.94020 -0.88128 -0.71746 -0.69096 -0.65599 -0.56361 -0.51883 -0.48337 -0.45586 -0.45319 -0.43744 -0.40387 -0.37984 -0.36984 -0.36598 -0.34880 -0.33735 -0.32970 -0.32034 -0.29176 -0.24431 -0.22076 -0.18646 -0.09127 0.02512 0.06777 0.07805 0.09433 0.10067 0.10329 0.11666 0.11910 0.13727 0.14829 0.16451 0.17295 0.18495 0.19050 0.20123 0.21719 0.23075 0.24866 0.25795 0.27668 0.29872 0.32335 0.33360 0.35871 0.37888 0.38815 0.39901 0.41916 0.44792 0.45895 0.52981 0.53888 0.60300 0.62247 0.67899 0.68511 0.71393 0.72505 0.74751 0.79387 0.83863 0.86999 0.88464 0.91008 0.95168 0.99721 1.02868 1.04318 1.06536 1.07894 1.12635 1.13075 1.14470 1.17596 1.26092 1.32844 1.36202 1.61466 1.65826 22.43952 22.51555 22.60129 22.62245 31.29321 31.43015 41.47322 41.49256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C H H H H H H H H H H -0.442347 -0.288845 -0.057326 0.052791 -0.030433 -0.379177 -0.686906 -0.635182 0.227333 0.235906 0.219453 0.245560 0.219982 0.211655 0.274309 0.247196 0.244263 0.341768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.100579 -0.288845 -0.057326 0.052791 0.189020 0.084062 -0.009709 0.130586 0.00000 7.33762060e-01 5.90914274e-01 7.05725962e-01 8.34823798e+01 2.55381190e+00 6.53194363e+01 8.18250784e+00 3.00812468e+00 5.50410044e+01 -6.8868 0.0002 0.0004 0.0009 5.3480 21.5172 49.2361 69.2547 85.5300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1611 69.2430 85.1379 130.3543 238.1605 254.0974 302.1121 319.7473 354.4433 366.0327 382.9400 432.0927 448.5772 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