Gaussian 09 GINC-KIMIK2075 CBGUSER 000061009 EM64L-G09RevD.01 4-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28299.inp" -scrdir="/scratch/" chk=000061009.chk nprocshared=4 mem=3GB #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 000061009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 5 11 6 12 7 9 8 10 8 13 14 10 15 16 1.1767 1.1766 1.3985 1.1792 1.3985 1.1792 1.3949 1.3949 1.3948 1.3948 1.3948 1.0871 1.087 1.3949 1.0871 1.087 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 5 6 3 3 7 4 4 8 5 5 8 6 6 7 5 5 10 6 6 9 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 7 9 9 8 10 10 8 13 13 7 14 14 10 15 15 9 16 16 112.6953 112.7006 120.0105 119.9992 119.9902 119.9878 120.0113 120.0009 120.0062 120.6431 119.3505 120.0001 120.6502 119.3495 120.0036 120.6497 119.3464 119.999 120.6525 119.3482 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 A21 A22 A23 A24 1 2 1 2 11 12 11 12 3 4 3 4 2 1 2 1 -1 -1 -2 -2 180.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0265 179.9952 179.9997 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 11 11 12 12 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 15 15 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 7 9 8 10 8 13 8 13 10 15 10 15 7 14 7 14 9 16 9 16 6 14 6 14 6 16 6 16 90.0024 -90.1206 -89.9952 90.019 179.8722 0.0794 -0.0047 -179.7975 -179.8722 -0.0716 0.0047 179.8054 -179.9906 -0.1649 -0.0047 179.8209 179.9906 0.1632 0.0047 -179.8226 0.0047 -179.8232 179.8002 -0.0277 -0.0047 179.8249 -179.808 0.0216 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 78 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2998 LenP2D= 10949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.16D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01308 0.01711 0.01712 0.02085 0.02122 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02182 0.02851 0.04612 0.11401 0.14305 0.15981 0.16000 0.16000 0.16000 0.22000 0.22968 0.23083 0.25000 0.25000 0.25938 0.35152 0.35158 0.35166 0.35235 0.40573 0.42226 0.42629 0.45870 0.46405 0.46479 0.46489 0.48666 1.10380 1.11372 1.16011 1.17476 RFO step: Lambda=-3.49343616D-06. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000675 0.000172 0.000074 0.000014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.297439e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 5 11 6 12 7 9 8 10 8 13 14 10 15 16 1.2217 1.2217 1.3808 1.2068 1.3808 1.2068 1.4221 1.4221 1.4221 1.4221 1.4051 1.0943 1.0943 1.4051 1.0943 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 6 3 3 7 4 4 8 5 5 8 6 6 7 5 5 10 6 6 9 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 7 9 9 8 10 10 8 13 13 7 14 14 10 15 15 9 16 16 179.9888 180.0 120.3355 120.3354 119.3291 120.3354 120.3355 119.329 120.3354 119.4112 120.2533 120.3355 119.4112 120.2533 120.3355 119.4111 120.2534 120.3355 119.4112 120.2533 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A21 A22 A23 1 2 1 11 12 11 3 4 3 2 1 2 -1 -1 -2 179.7644 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0 180.0073 180.5217 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 11 11 12 12 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 15 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 7 9 8 10 8 13 8 13 10 15 10 15 7 14 7 14 9 16 9 16 6 14 6 14 6 16 6 89.7875 -90.1865 -89.9318 90.0319 179.9887 -0.0236 -0.0371 179.9506 -179.9887 0.0221 0.0371 -179.9521 179.9966 0.0133 0.0325 -179.9508 -179.9966 -0.0117 -0.0325 179.9524 0.0023 179.9855 -179.9853 -0.0021 -0.0023 -179.9871 179.9868 -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 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 7.410400 0.000000 2.355882 6.851363 0.000000 6.852722 2.355833 5.586800 0.000000 3.170124 5.542003 1.398502 4.188300 0.000000 5.543737 3.170183 4.188300 1.398500 2.789800 0.000000 3.900749 5.054120 2.419295 3.693714 1.394911 2.415888 0.000000 5.055415 3.900444 3.694007 2.418944 2.416036 1.394826 1.394800 0.000000 3.902034 5.054631 2.419127 3.693976 1.394876 2.415949 2.415907 2.789672 0.000000 5.056474 3.901004 3.693966 2.419217 2.416061 1.394811 2.789652 2.415907 1.394900 0.000000 1.176692 7.038524 1.179190 6.140379 2.149149 4.770213 3.025057 4.268339 3.025781 4.268921 0.000000 7.039182 1.176621 6.139635 1.179212 4.769223 2.149231 4.267450 3.024728 4.267868 3.025201 6.499100 0.000000 3.935707 5.806670 2.662769 4.564402 2.161776 3.396616 1.087078 2.147928 3.405374 3.876676 3.147452 5.088532 0.000000 5.807694 3.935967 4.564651 2.662319 3.396651 2.161692 2.147837 1.086980 3.876599 3.405296 5.089233 3.147416 2.460400 0.000000 3.938023 5.807339 2.662626 4.564708 2.161815 3.396645 3.405425 3.876698 1.087080 2.147976 3.148775 5.089053 4.311013 4.963645 0.000000 5.809281 3.936979 4.564542 2.662799 3.396641 2.161683 3.876554 3.405291 2.147892 1.086955 5.090050 3.148256 4.963598 4.310813 2.460400 0.000000 2.3964795 0.4696607 0.4555434 -10.05086 -9.97757 -9.97755 -9.93051 -9.93048 -9.93013 -9.93012 -1.06197 -1.06193 -0.95654 -0.95506 -0.81231 -0.72181 -0.71305 -0.62562 -0.59310 -0.53734 -0.52969 -0.47789 -0.45945 -0.45768 -0.44653 -0.44173 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83942 -18.83942 -14.04992 -14.04989 -10.05088 -10.05086 -9.97757 -9.97755 -9.93051 -9.93048 -9.93013 -9.93012 -1.06197 -1.06193 -0.95654 -0.95506 -0.81231 -0.72181 -0.71305 -0.62562 -0.59310 -0.53734 -0.52969 -0.47789 -0.45945 -0.45768 -0.44653 -0.44173 -0.44088 -0.42396 -0.42123 -0.40434 -0.39145 -0.35906 -0.34662 -0.33282 -0.29783 -0.27145 -0.27060 -0.25796 -0.22831 -0.06636 -0.05413 -0.04802 -0.04751 0.00770 0.01009 0.04251 0.05759 0.08033 0.08376 0.12678 0.13571 0.14199 0.15960 0.19360 0.19539 0.20918 0.21842 0.22721 0.23518 0.25347 0.27895 0.28645 0.29454 0.30506 0.31210 0.32688 0.34278 0.34443 0.34857 0.35327 0.37596 0.39744 0.40618 0.40934 0.41698 0.42079 0.45021 0.45404 0.47997 0.48667 0.50363 0.54368 0.57016 0.57278 0.57990 0.61137 0.61165 0.62685 0.64130 0.66442 0.72179 0.73578 0.73869 0.75042 0.78944 0.79496 0.80207 0.87044 0.88782 0.93393 0.94998 0.96226 0.98236 0.99138 1.02660 1.03799 1.14330 1.14724 1.30361 1.30854 1.37054 1.43550 1.54530 1.57890 22.27909 22.40492 22.41896 22.50528 22.55351 22.61347 22.67667 22.77088 31.47473 31.50376 41.42526 41.42732 0.57922 0.03910 0.00000 0.00000 -0.00011 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02314 -0.11730 0.02311 -0.02284 -0.00577 -0.00842 0.00000 -0.01111 0.00000 0.01489 -0.00651 0.00001 0.04243 0.04363 -0.03208 -0.02866 0.00019 0.00309 -0.00001 0.00000 -0.00371 0.00102 0.00000 0.00019 0.00012 0.00000 0.00000 0.00000 -0.00053 0.00000 -0.00219 -0.00200 0.00051 -0.00002 0.00002 0.03220 0.03351 -0.00420 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13256 0.85908 0.99272 0.81287 1.10568 1.07292 1.20499 0.32844 0.20167 0.39329 1.13256 0.85908 0.99271 0.81283 1.10571 1.07297 1.20498 0.32854 0.20153 0.39326 1.15937 0.83069 0.85795 0.69194 0.95975 1.03436 1.06974 0.02280 0.11813 0.30225 1.15937 0.83069 0.85790 0.69194 0.95989 1.03427 1.06976 0.02313 0.11762 0.30236 1.17430 0.81399 0.76031 0.38129 0.80802 0.83614 0.96669 -0.13136 0.21872 -0.13403 1.17430 0.81399 0.76033 0.38116 0.80801 0.83615 0.96672 -0.13117 0.21871 -0.13436 1.17434 0.81405 0.75213 0.52831 0.92846 0.77746 0.93350 0.07766 0.23554 0.13672 1.17434 0.81405 0.75214 0.52821 0.92847 0.77749 0.93356 0.07777 0.23555 0.13671 1.17434 0.81405 0.75213 0.52835 0.92841 0.77743 0.93354 0.07765 0.23549 0.13679 1.17434 0.81405 0.75214 0.52825 0.92844 0.77747 0.93357 0.07776 0.23552 0.13680 1.17444 0.81406 0.79299 0.22619 0.80086 0.92292 0.85370 0.10841 0.12139 0.13776 1.17444 0.81406 0.79297 0.22638 0.80077 0.92306 0.85369 0.10846 0.12136 0.13775 0.51532 0.22753 0.51536 0.22741 0.51532 0.22751 0.51537 0.22739 0.0002 -1.0518 0.0015 1.0518 -77.6238 -77.0355 -57.9020 0.0018 0.0005 0.0402 -6.7700 -6.1817 12.9518 0.0018 0.0005 0.0402 0.0270 -2.5659 0.0109 -0.0043 -24.8529 0.0436 0.0018 -1.7452 -0.0078 0.0127 -2484.9247 -365.2747 -268.8141 0.1673 0.0300 -0.0274 -0.0474 0.0010 0.0785 -566.4375 -412.9358 -112.8155 0.2526 0.0093 -0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 10.460160 0.000000 2.428485 8.031679 0.000000 8.031633 2.428527 5.603152 0.000000 3.809282 6.650880 1.380799 4.222353 0.000000 6.650836 3.809325 4.222354 1.380798 2.841555 0.000000 4.690928 6.058275 2.431539 3.712852 1.422074 2.452533 0.000000 6.058229 4.690973 3.712853 2.431537 2.452532 1.422074 1.405084 0.000000 4.690935 6.058276 2.431539 3.712852 1.422074 2.452533 2.454736 2.828425 0.000000 6.058234 4.690975 3.712853 2.431538 2.452533 1.422074 2.828426 2.454736 1.405083 0.000000 1.221656 9.238513 1.206834 6.809986 2.587633 5.429188 3.526358 4.868214 3.526358 4.868214 0.000000 9.238469 1.221691 6.809988 1.206836 5.429189 2.587634 4.868214 3.526358 4.868215 3.526360 8.016822 0.000000 4.531037 6.838290 2.667525 4.600755 2.179026 3.445874 1.094292 2.172801 3.444403 3.922691 3.508244 5.693147 0.000000 6.838244 4.531081 4.600756 2.667523 3.445873 2.179026 2.172801 1.094291 3.922690 3.444403 5.693146 3.508244 2.507744 0.000000 4.531047 6.838293 2.667523 4.600757 2.179025 3.445875 3.444403 3.922691 1.094292 2.172802 3.508243 5.693149 4.345248 5.016967 0.000000 6.838252 4.531084 4.600757 2.667524 3.445874 2.179026 3.922691 3.444403 2.172801 1.094291 5.693146 3.508246 5.016968 4.345248 2.507746 0.000000 5.5330682 0.3241792 0.3062371 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= 123 123 124 124 124 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2907 LenP2D= 10561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.28D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 121 122 123 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -566.206117359126 -566.203573717503 0.002543641623 -566.375543086483 -0.171969368980 -566.330178442483 0.045364644000 -566.413672191432 -0.083493748949 -566.418869828035 -0.005197636603 -566.419107985750 -0.000238157715 -566.419114645002 -0.000006659252 -566.419115760406 -0.000001115404 -566.419047769847 0.000067990560 -566.419047431375 0.000000338472 -566.419047930114 -0.000000498739 -566.419047992745 -0.000000062631 -566.419047997093 -0.000000004348 -566.419047997416 -0.000000000322 -566.419047997436 -0.000000000020 -566.419047997457 -0.000000000021 -566.419047997454 0.000000000003 -566.419047997 18 5.651214666792e+02 -2.506402834181e+03 7.828733231605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23439053e-05 -4.13823780e-01 6.03284670e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.030325901 0.055403454 -0.000085348 0.030334763 0.055566887 -0.000114196 0.021656186 -0.095027113 0.000137612 -0.021526535 -0.095045687 0.000174235 0.031996978 -0.024469805 0.000030472 -0.031863874 -0.024373756 0.000071363 0.000813332 -0.000651505 0.011385559 -0.000948306 -0.000615819 0.011364199 0.000923853 -0.000701036 -0.011390030 -0.000985918 -0.000668916 -0.011350875 -0.049203608 0.066674699 -0.000085721 0.049051985 0.066484039 -0.000137705 -0.004205461 -0.000628866 0.003508305 0.004241145 -0.000638771 0.003559338 -0.004209685 -0.000651522 -0.003496374 0.004251045 -0.000656283 -0.003570831 0.095045687 0.030469813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.491568299468 -566.491632215446 -0.000063915978 -566.491624167379 0.000008048066 -566.491632921267 -0.000008753887 -566.491633164067 -0.000000242801 -566.491633188152 -0.000000024085 -566.491633188779 -0.000000000627 -566.491633188849 -0.000000000070 -566.491633188863 -0.000000000015 -566.491633188859 0.000000000005 -566.491633189 10 5.638275166314e+02 -2.436133837008e+03 7.486386111715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818442 -18.818440 -14.057990 -14.057984 -10.051135 -10.051134 -9.995897 -9.995870 -9.941427 -9.941387 -9.941077 -9.941077 -1.015763 -1.015739 -0.910115 -0.907540 -0.813731 -0.749349 -0.713852 -0.670066 -0.592000 -0.567153 -0.532324 -0.468716 -0.436338 -0.435267 -0.431603 -0.427353 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15.959497 15.952432 15.956854 15.955009 15.954918 2.761045 2.761107 2.170423 2.213510 1.657864 1.858232 1.616788 1.839537 1.445220 1.954261 1.240164 1.354852 2.606565 2.534586 1.409824 1.497500 1.380485 1.592385 1.228505 1.616340 1.618076 1.274999 1.435553 1.697340 1.934072 2.131038 2.178826 1.142004 1.797198 1.774023 1.385252 2.160656 2.354112 2.361332 2.237660 2.348215 2.310614 1.498398 2.055067 1.166491 1.379634 1.227824 1.136780 1.287849 0.890660 2.680123 1.137725 0.951931 1.089185 1.507355 1.327274 1.264213 1.905093 1.561648 1.841414 1.303888 2.210540 1.087114 1.511936 1.871807 1.479223 1.560144 1.499293 1.429445 2.076643 2.395641 2.038333 2.400504 1.461177 2.290985 2.419617 2.791385 2.248343 2.233069 2.050759 2.755882 3.235747 2.293354 2.051541 2.265389 2.375065 2.994966 2.542179 2.821859 2.494453 2.427135 2.395843 4.132937 3.774115 2.965613 4.280324 3.888601 3.025568 3.069899 2.471377 2.630740 2.826250 3.020849 3.693625 2.655909 3.653161 3.197071 4.891849 4.867886 57.414152 57.405301 57.403896 57.410580 57.407032 57.390027 57.397171 57.380890 80.068079 80.066610 105.845780 105.845573 5.638275166314D+02 PT763.900S Sun Jun 4 08:59:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C H H H H -0.104214 -0.104161 -0.046971 -0.046922 0.305926 0.306169 -0.358167 -0.358281 -0.358176 -0.358332 0.047280 0.047060 0.257144 0.257236 0.257165 0.257246 0.00000 -10.05113 -9.99590 -9.99587 -9.94143 -9.94139 -9.94108 -9.94108 -1.01576 -1.01574 -0.91012 -0.90754 -0.81373 -0.74935 -0.71385 -0.67007 -0.59200 -0.56715 -0.53232 -0.46872 -0.43634 -0.43527 -0.43160 -0.42735 -0.42681 -0.41742 -0.41057 -0.40172 -0.39293 -0.36968 -0.34752 -0.32843 -0.27607 -0.26797 -0.26738 -0.26169 -0.21787 -0.08851 -0.07045 -0.00962 -0.00735 -0.00449 0.03507 0.03929 0.04219 0.08964 0.09683 0.11512 0.11585 0.11872 0.12871 0.16338 0.18849 0.19448 0.21808 0.21950 0.22855 0.23292 0.24269 0.27605 0.27996 0.29602 0.30027 0.30458 0.32276 0.34318 0.34804 0.34841 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13262 0.85903 0.99119 0.84384 1.02002 1.15975 1.17228 0.19675 0.39622 0.39981 1.13262 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O N N C C C C C C C C H H H H -0.171499 -0.171526 0.075914 0.075924 0.389034 0.389031 -0.344187 -0.344186 -0.344187 -0.344186 -0.121032 -0.121023 0.257980 0.257981 0.257980 0.257981 0.00000 -1.35459038e-04 -1.76829613e-03 -2.45094101e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -0.0045 0.0000 0.0045 -105.2925 -68.3738 -57.7992 0.0268 -0.0001 0.0265 -28.1373 8.7814 19.3559 0.0268 -0.0001 0.0265 -0.0327 27.9996 -0.0370 -0.0122 14.1997 -0.0225 -0.0042 7.8998 -0.0217 0.0000 -5198.3468 -75.6493 -274.7768 0.4888 -0.0095 -0.0984 -0.3576 -0.0044 -0.1449 -595.2956 -617.9771 -72.5486 -0.0581 -0.0014 -0.0262 0 -566.4916332 5.05E-9 2.578E-4 -20.919411,6.528744,14.390667,0.0198914,-0.0001113,0.0196789 C01 [X(C8H4N2O2)] -0.0001355 -0.0017683 -0.0000025 @ 0.000048995 -0.000234867 -0.000000022 -0.000103134 0.000007234 -0.000000056 0.000160319 -0.000093495 0.000000005 -0.000150800 -0.000004941 -0.000000107 0.000832696 -0.000038763 -0.000000276 -0.000835151 0.000047752 -0.000000133 -0.000302104 -0.000012058 0.000058615 0.000302158 0.000005396 0.000058566 -0.000302205 -0.000012175 -0.000058378 0.000302366 0.000005172 -0.000058456 -0.000724000 0.000402780 0.000000071 0.000770463 -0.000013791 0.000000101 -0.000007081 -0.000016690 -0.000050737 0.000007241 -0.000012817 -0.000050588 -0.000006955 -0.000016338 0.000050776 0.000007192 -0.000012398 0.000050619 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000061009 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28867.inp" -scrdir="/scratch/" chk=000061009-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000835 0.000258 0.006029 0.001252 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.111285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.1760984328 128 304 128 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 10.460159 0.000000 2.428484 8.031679 0.000000 8.031632 2.428527 5.603152 0.000000 3.809282 6.650879 1.380800 4.222352 0.000000 6.650835 3.809325 4.222354 1.380798 2.841554 0.000000 4.690928 6.058275 2.431539 3.712852 1.422075 2.452533 0.000000 6.058229 4.690973 3.712854 2.431536 2.452533 1.422074 1.405084 0.000000 4.690934 6.058276 2.431539 3.712852 1.422074 2.452532 2.454737 2.828425 0.000000 6.058233 4.690976 3.712853 2.431539 2.452532 1.422074 2.828426 2.454737 1.405083 0.000000 1.221656 9.238512 1.206833 6.809985 2.587633 5.429187 3.526358 4.868214 3.526358 4.868213 0.000000 9.238468 1.221691 6.809988 1.206836 5.429188 2.587634 4.868214 3.526358 4.868215 3.526360 8.016821 0.000000 4.531037 6.838290 2.667525 4.600755 2.179026 3.445874 1.094292 2.172802 3.444403 3.922691 3.508244 5.693147 0.000000 6.838243 4.531081 4.600756 2.667523 3.445873 2.179026 2.172800 1.094291 3.922690 3.444403 5.693145 3.508244 2.507744 0.000000 4.531046 6.838293 2.667523 4.600757 2.179025 3.445874 3.444403 3.922691 1.094292 2.172801 3.508242 5.693149 4.345248 5.016967 0.000000 6.838252 4.531083 4.600757 2.667524 3.445873 2.179025 3.922691 3.444403 2.172801 1.094291 5.693146 3.508246 5.016968 4.345248 2.507746 0.000000 C8H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.2,10.2,11.1,12.1/rA:16O1O1N2N2C3C3C3C3C3C3C2C2HHHH/rB:;;;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 5.5330674 0.3241793 0.3062371 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= 3240 NPrTT= 17284 LenC2= 2907 LenP2D= 10561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.28D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 121 122 122 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -566.287098801894 -566.149110422418 0.137988379476 -566.330394592374 -0.181284169957 -566.310304580255 0.020090012120 -566.479325597011 -0.169021016757 -566.490868972062 -0.011543375051 -566.491635323125 -0.000766351063 -566.491660102979 -0.000024779854 -566.491661561394 -0.000001458415 -566.491632984736 0.000028576658 -566.491633035742 -0.000000051006 -566.491633044180 -0.000000008438 -566.491633181481 -0.000000137301 -566.491633190703 -0.000000009222 -566.491633190910 -0.000000000206 -566.491633190962 -0.000000000052 -566.491633190984 -0.000000000023 -566.491633191 17 5.638275214877e+02 -2.436133874264e+03 7.486386211525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163202. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.99D-15 1.96D-09 XBig12= 7.83D+02 2.39D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.99D-15 1.96D-09 XBig12= 2.83D+02 5.08D+00. 48 vectors produced by pass 2 Test12= 6.99D-15 1.96D-09 XBig12= 1.03D+00 2.80D-01. 48 vectors produced by pass 3 Test12= 6.99D-15 1.96D-09 XBig12= 7.38D-04 6.88D-03. 42 vectors produced by pass 4 Test12= 6.99D-15 1.96D-09 XBig12= 4.52D-07 1.43D-04. 11 vectors produced by pass 5 Test12= 6.99D-15 1.96D-09 XBig12= 1.51D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 6.99D-15 1.96D-09 XBig12= 4.99D-14 3.52D-08. 1 vectors produced by pass 7 Test12= 6.99D-15 1.96D-09 XBig12= 3.50D-16 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.185 0.000 80.665 -0.005 0.000 37.855 539.782 0.000 158.023 -0.065 0.000 52.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379S Sun Jun 4 09:01:01 2017 -18.81844 -18.81844 -14.05799 -14.05798 -10.05113 -10.05113 -9.99590 -9.99587 -9.94143 -9.94139 -9.94108 -9.94108 -1.01576 -1.01574 -0.91012 -0.90754 -0.81373 -0.74935 -0.71385 -0.67007 -0.59200 -0.56715 -0.53232 -0.46872 -0.43634 -0.43527 -0.43160 -0.42735 -0.42681 -0.41742 -0.41057 -0.40172 -0.39293 -0.36968 -0.34752 -0.32843 -0.27607 -0.26797 -0.26738 -0.26169 -0.21787 -0.08851 -0.07045 -0.00962 -0.00735 -0.00449 0.03507 0.03929 0.04219 0.08964 0.09683 0.11512 0.11585 0.11872 0.12871 0.16338 0.18849 0.19448 0.21808 0.21950 0.22855 0.23292 0.24269 0.27605 0.27996 0.29602 0.30027 0.30458 0.32276 0.34318 0.34803 0.34841 0.34857 0.35412 0.36489 0.40481 0.40790 0.40952 0.42965 0.43847 0.46957 0.51746 0.52489 0.57026 0.57925 0.58531 0.59711 0.60775 0.61163 0.63020 0.68546 0.69511 0.70843 0.73077 0.77147 0.78321 0.79082 0.82446 0.85037 0.87606 0.88458 0.91615 0.91764 0.95340 0.98137 1.01880 1.13754 1.15296 1.18059 1.20373 1.28130 1.29471 1.36276 1.42759 1.60278 1.61133 22.23007 22.34179 22.35149 22.48255 22.54044 22.58360 22.66131 22.73167 31.45390 31.48705 41.45228 41.45425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C H H H H -0.171499 -0.171526 0.075916 0.075924 0.389035 0.389032 -0.344187 -0.344186 -0.344186 -0.344186 -0.121034 -0.121024 0.257980 0.257981 0.257980 0.257981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.171499 -0.171526 0.075916 0.075924 0.389035 0.389032 -0.086206 -0.086205 -0.086206 -0.086205 -0.121034 -0.121024 0.00000 1.31208452e-04 7.00298816e-06 1.76779332e-03 2.44184617e+02 -3.00953930e-05 8.06645489e+01 -5.17696245e-03 -3.54345697e-05 3.78548212e+01 -63.1998 -40.6784 -9.5034 -6.4245 -0.0005 0.0004 0.0008 9.0461 37.9135 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 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 -63.1986 -40.6783 37.9135 85.7064 192.7178 314.4461 332.7669 381.6073 408.7760 435.4344 470.6242 473.0509 486.2784 487.1060 522.6716 573.9213 638.0599 724.8480 764.8711 823.8966 847.1098 960.6709 968.3113 998.2778 1091.6413 1105.9960 1106.1178 1183.0602 1295.9626 1337.8752 1416.4993 1429.3322 1501.0156 1552.0907 1560.7069 1624.3199 2386.4458 2403.8272 3153.0773 3153.8201 3171.9049 3176.5273 9.3841 12.7094 11.5194 11.1797 10.2117 13.2053 10.3607 7.3899 2.9647 5.0480 10.9586 12.5533 12.6681 11.8037 2.5531 7.1915 7.2075 3.6726 6.8381 1.2455 1.6433 1.3778 1.3545 3.2447 7.7832 1.3561 2.8325 1.1334 1.2736 5.1143 2.5100 3.9449 12.3017 7.3896 6.4097 6.7171 12.7485 12.7330 1.0888 1.0886 1.0975 1.0986 0.0221 0.0124 0.0098 0.0484 0.2235 0.7693 0.6760 0.6340 0.2919 0.5639 1.4301 1.6551 1.7650 1.6501 0.4109 1.3956 1.7288 1.1369 2.3570 0.4981 0.6948 0.7492 0.7483 1.9052 5.4647 0.9773 2.0419 0.9346 1.2603 5.3935 2.9673 4.7485 16.3299 10.4883 9.1988 10.4418 42.7773 43.3498 6.3780 6.3796 6.5056 6.5312 0.0000 0.4712 1.4959 0.0001 0.6531 0.0000 8.9733 0.0003 0.0000 0.0000 20.2229 0.0030 33.3773 0.0477 31.2669 32.0221 0.0000 0.0000 0.0000 0.0001 99.5613 0.0000 0.0000 10.5603 0.0001 13.9280 162.9204 0.0000 0.0000 0.0315 119.7560 0.2388 0.0000 0.0000 56.5072 0.0000 3619.8564 0.0317 0.0000 14.2764 8.5064 0.0000 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 -0.29 0.00 0.00 0.28 0.00 0.00 0.39 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.15 0.08 0.00 0.15 -0.08 0.00 -0.15 0.08 0.00 -0.15 -0.08 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.26 0.15 0.00 0.26 -0.15 0.00 -0.26 0.15 0.00 -0.26 -0.15 0.00 0.00 0.49 0.00 0.00 0.49 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.46 0.00 0.00 0.46 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.22 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