Gaussian 09 GINC-KIMIK2022 CBGUSER 000257870 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19636.inp" -scrdir="/scratch/" chk=000257870.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257870 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 15 16 17 18 8 13 25 26 14 27 28 15 29 30 16 31 32 8 9 11 8 10 12 15 19 16 20 13 21 14 22 17 18 17 18 23 24 1.2102 1.4086 1.0086 1.0077 1.4112 1.0094 1.0085 1.408 1.0082 1.0075 1.4106 1.0082 1.0094 1.5098 1.3929 1.3931 1.5067 1.3941 1.3945 1.4149 1.0846 1.414 1.0872 1.4146 1.0847 1.4137 1.0873 1.4077 1.4071 1.4078 1.4078 1.0831 1.0837 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 13 13 25 14 14 27 15 15 29 16 16 31 8 8 9 8 8 10 1 1 6 6 6 15 7 7 16 6 6 13 7 7 14 2 2 11 3 3 12 4 4 9 5 5 10 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 27 28 28 29 30 30 31 32 32 9 11 11 10 12 12 6 7 7 15 19 19 16 20 20 13 21 21 14 22 22 11 17 17 12 18 18 9 17 17 10 18 18 15 23 23 16 24 24 117.4936 117.6309 113.2491 116.9754 117.1387 112.7997 117.6309 117.7547 113.4083 117.2617 117.0876 112.9268 118.9078 118.7967 122.2945 120.035 118.1733 121.7912 121.7521 122.3378 115.9083 118.5415 120.7013 120.7513 118.8203 120.6502 120.5285 118.5672 120.6204 120.8122 118.9407 119.9821 121.0763 119.4049 119.7247 120.804 119.4947 119.7461 120.6668 119.4275 119.6825 120.8211 119.4561 119.6895 120.7683 118.9595 120.5088 120.5032 119.0094 120.507 120.4835 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|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 2 2 11 11 3 3 12 12 4 4 9 9 5 5 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 17 11 17 12 18 12 18 9 17 9 17 10 18 10 18 1 7 1 7 15 19 15 19 13 21 13 21 1 6 1 6 16 20 16 20 14 22 14 22 4 17 4 17 5 18 5 18 2 17 2 17 3 18 3 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 -21.4229 161.5156 -162.2002 20.7383 -21.9548 161.5146 -160.5025 22.9669 20.8543 -162.1376 162.3157 -20.6762 -160.5842 22.7638 -21.4914 161.8566 -105.1824 74.3374 74.458 -106.0222 179.6546 -1.2223 0.0274 179.1504 -179.8633 -0.0396 -0.2356 179.588 -148.1486 32.3347 31.578 -147.9386 179.6467 0.0136 -0.0697 -179.7029 179.8668 -0.4719 -0.4116 179.2496 176.4961 -0.4771 -2.6264 -179.5996 -176.1088 0.5062 3.5248 -179.8602 -176.1294 0.8996 4.0473 -178.9237 -176.0289 0.469 4.3137 -179.1884 175.6821 -2.3853 -1.3374 -179.4049 176.4435 -3.6659 -0.0457 179.845 -175.8421 2.2254 1.1234 179.191 176.1603 -3.7304 -0.4469 179.6624 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|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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8286 LenP2D= 27062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.44D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00862 0.01420 0.01532 0.01547 0.01571 0.01577 0.01585 0.01607 0.01655 0.01735 0.01823 0.01833 0.01845 0.01862 0.01929 0.01957 0.01958 0.01974 0.01986 0.01991 0.02025 0.02034 0.02053 0.02094 0.02141 0.02209 0.03027 0.04172 0.15503 0.15887 0.15956 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16017 0.16040 0.22115 0.23460 0.23481 0.23486 0.23510 0.23606 0.24161 0.24748 0.24994 0.25002 0.25021 0.25030 0.25364 0.28893 0.31853 0.34962 0.35144 0.35403 0.35459 0.35490 0.35593 0.38161 0.40303 0.40416 0.41478 0.42290 0.43191 0.43386 0.43751 0.43967 0.44104 0.44126 0.44247 0.44331 0.45684 0.45834 0.46077 0.46154 0.46220 0.46254 0.46277 0.46320 0.46346 0.46398 0.47112 0.51514 0.86004 RFO step: Lambda=-2.59806370D-07. 1 2 3 0.00197455 0.00000424 0.00000000 0.00001524 0.00001474 0.00001474 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40607 2.64131 1.91851 1.91822 2.64132 1.91848 1.91822 2.64498 1.91843 1.91831 2.64466 1.91822 1.91836 2.84638 2.67810 2.67258 2.84664 2.67784 2.67241 2.69019 2.06844 2.69045 2.06860 2.68360 2.06941 2.68373 2.06940 2.68744 2.68739 2.68225 2.68228 2.07572 2.07573 2.10073 2.11408 2.06765 2.10066 2.11409 2.06767 2.10174 2.11133 2.06636 2.11174 2.10246 2.06698 2.12316 2.05136 2.10681 2.12270 2.05156 2.10717 2.08943 2.08935 2.10440 2.08787 2.09852 2.09601 2.08772 2.09859 2.09613 2.09355 2.07263 2.11686 2.09333 2.07285 2.11686 2.09901 2.09905 2.08513 2.09891 2.09915 2.08513 2.09492 2.10037 2.08789 2.09505 2.10037 2.08776 2.10484 2.08906 2.08925 2.10493 2.08898 2.08921 -0.01810 3.12155 -3.11813 0.02151 -0.01844 3.12038 -3.11752 0.02130 0.03970 -3.10391 3.08680 -0.05681 3.09993 -0.04204 0.02741 -3.11457 -2.61194 0.52804 0.46463 -2.67859 3.07763 -0.02141 0.00312 -3.09593 -3.09661 0.02679 -0.01941 3.10399 -2.59453 0.54868 0.48378 -2.65620 3.07847 -0.02160 0.00216 -3.09792 -3.09875 0.02457 -0.01985 3.10347 -3.12693 0.01667 -0.02782 3.11578 -3.12348 0.01849 -0.02335 3.11863 -3.12784 0.01569 0.03242 -3.10724 -3.12770 0.01664 0.03264 -3.10621 -3.13550 -0.00343 0.00416 3.13623 -3.13477 -0.00434 0.00408 3.13451 3.12325 -0.00881 -0.02035 3.13077 3.12032 -0.01011 -0.02166 3.13110 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00004 0.00002 0.00000 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00009 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00006 0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00013 -0.00014 0.00001 0.00001 -0.00016 0.00002 0.00002 -0.00016 0.00001 0.00000 -0.00011 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00041 0.00023 -0.00012 0.00010 0.00011 -0.00003 0.00000 0.00000 0.00010 0.00012 0.00006 0.00010 -0.00003 -0.00001 0.00006 0.00017 0.00017 -0.00001 -0.00006 0.00021 -0.00001 -0.00004 0.00011 -0.00010 0.00004 0.00023 -0.00012 -0.00012 0.00009 -0.00020 0.00007 0.00007 0.00009 -0.00012 0.00000 -0.00006 0.00002 0.00006 0.00009 -0.00007 -0.00001 0.00003 -0.00015 0.00016 -0.00003 0.00000 0.00004 0.00006 0.00019 -0.00024 0.00014 -0.00001 -0.00013 0.00006 0.00009 -0.00016 0.00006 0.00020 -0.00027 0.00013 0.00002 -0.00015 0.00026 -0.00012 -0.00014 0.00022 -0.00007 -0.00014 0.00018 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-0.00002 0.00008 0.00026 0.00035 -0.00096 -0.00036 0.00015 0.00076 -0.00018 -0.00025 -0.00006 -0.00013 0.00065 0.00020 0.00041 -0.00004 0.00006 -0.00002 0.00013 0.00005 -0.00055 -0.00021 -0.00010 0.00025 0.00005 0.00013 -0.00004 0.00004 0.00078 0.00044 0.00018 -0.00017 2.40593 2.64121 1.91852 1.91824 2.64119 1.91851 1.91826 2.64481 1.91845 1.91833 2.64462 1.91828 1.91840 2.84646 2.67807 2.67257 2.84682 2.67804 2.67227 2.69034 2.06853 2.69040 2.06859 2.68365 2.06945 2.68388 2.06945 2.68749 2.68733 2.68222 2.68237 2.07586 2.07586 2.10072 2.11401 2.06781 2.10060 2.11406 2.06772 2.10165 2.11141 2.06658 2.11143 2.10213 2.06684 2.12267 2.05178 2.10686 2.12280 2.05141 2.10719 2.08965 2.08931 2.10422 2.08795 2.09840 2.09606 2.08769 2.09838 2.09641 2.09352 2.07266 2.11685 2.09341 2.07293 2.11670 2.09919 2.09897 2.08503 2.09896 2.09927 2.08495 2.09498 2.10054 2.08766 2.09523 2.10029 2.08767 2.10506 2.08890 2.08919 2.10513 2.08896 2.08904 -0.01813 3.12158 -3.12055 0.01916 -0.02038 3.11890 -3.11806 0.02122 0.03817 -3.10553 3.08791 -0.05579 3.09276 -0.04983 0.03251 -3.11007 -2.61055 0.52966 0.46576 -2.67722 3.07718 -0.02215 0.00291 -3.09641 -3.09605 0.02724 -0.01912 3.10416 -2.59692 0.54606 0.48081 -2.65940 3.07833 -0.02288 0.00261 -3.09859 -3.09856 0.02499 -0.02023 3.10332 -3.12694 0.01674 -0.02756 3.11613 -3.12444 0.01814 -0.02319 3.11938 -3.12802 0.01544 0.03235 -3.10738 -3.12705 0.01684 0.03305 -3.10625 -3.13544 -0.00345 0.00429 3.13628 -3.13532 -0.00455 0.00398 3.13475 3.12330 -0.00868 -0.02039 3.13081 3.12110 -0.00967 -0.02148 3.13093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.007640 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.314528e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 15 16 17 18 8 13 25 26 14 27 28 15 29 30 16 31 32 8 9 11 8 10 12 15 19 16 20 13 21 14 22 17 18 17 18 23 24 1.2732 1.3977 1.0152 1.0151 1.3977 1.0152 1.0151 1.3997 1.0152 1.0151 1.3995 1.0151 1.0152 1.5062 1.4172 1.4143 1.5064 1.417 1.4142 1.4236 1.0946 1.4237 1.0947 1.4201 1.0951 1.4202 1.0951 1.4221 1.4221 1.4194 1.4194 1.0984 1.0984 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 13 13 25 14 14 27 15 15 29 16 16 31 8 8 9 8 8 10 1 1 6 6 6 15 7 7 16 6 6 13 7 7 14 2 2 11 3 3 12 4 4 9 5 5 10 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 27 28 28 29 30 30 31 32 32 9 11 11 10 12 12 6 7 7 15 19 19 16 20 20 13 21 21 14 22 22 11 17 17 12 18 18 9 17 17 10 18 18 15 23 23 16 24 24 120.3629 121.1279 118.4676 120.3591 121.1287 118.4688 120.4208 120.9705 118.3937 120.9939 120.4619 118.4294 121.6483 117.5342 120.7111 121.6219 117.5455 120.7318 119.7157 119.711 120.5733 119.6259 120.2366 120.0925 119.6174 120.2404 120.0993 119.9517 118.7528 121.2871 119.9391 118.7654 121.287 120.2645 120.2665 119.4689 120.2584 120.2723 119.469 120.0301 120.3424 119.6274 120.0375 120.3423 119.6201 120.5984 119.6942 119.7052 120.6039 119.69 119.703 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 2 2 11 11 3 3 12 12 4 4 9 9 5 5 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 17 11 17 12 18 12 18 9 17 9 17 10 18 10 18 1 7 1 7 15 19 15 19 13 21 13 21 1 6 1 6 16 20 16 20 14 22 14 22 4 17 4 17 5 18 5 18 2 17 2 17 3 18 3 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 -1.0369 178.8516 -178.656 1.2325 -1.0565 178.7849 -178.6209 1.2204 2.2745 -177.8411 176.8608 -3.2548 177.6131 -2.4089 1.5702 -178.4518 -149.6529 30.2542 26.6211 -153.4717 176.3355 -1.2268 0.1785 -177.3837 -177.4228 1.535 -1.112 177.8458 -148.6559 31.4369 27.7183 -152.1888 176.3833 -1.2378 0.1235 -177.4976 -177.5453 1.4077 -1.1371 177.8159 -179.1597 0.955 -1.5939 178.5208 -178.9624 1.0595 -1.3378 178.6841 -179.2118 0.8988 1.8574 -178.032 -179.2039 0.9535 1.8702 -177.9724 -179.651 -0.1968 0.2383 179.6926 -179.6089 -0.2485 0.2337 179.5941 178.9492 -0.505 -1.1659 179.3799 178.7809 -0.5793 -1.241 -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 = -0.0001|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.487487 0.000000 5.199758 9.517758 0.000000 5.723939 4.866765 8.359519 0.000000 5.970780 7.016019 4.874505 7.027893 0.000000 2.380624 3.699313 6.146315 3.698910 5.212968 0.000000 2.384445 5.822575 3.706164 5.509635 3.704198 2.556855 0.000000 1.210246 4.936201 4.928787 4.937683 4.951820 1.509809 1.506688 0.000000 3.339981 4.221525 6.445810 2.437674 5.600015 1.392862 3.241139 2.500547 0.000000 3.568208 5.560442 4.223208 5.530660 2.439428 2.955454 1.394148 2.513269 3.561842 0.000000 3.133050 2.437624 7.208822 4.220663 5.598209 1.393111 3.507353 2.499329 2.440130 3.589582 0.000000 2.885280 7.182822 2.440221 6.448685 4.219909 3.763550 1.394478 2.489708 4.261297 2.436519 4.816202 0.000000 4.446663 1.408582 8.403168 3.712720 6.314916 2.413870 4.724957 3.795300 2.814500 4.602935 1.414644 6.056137 0.000000 4.276835 8.169450 1.411231 7.300099 3.715224 4.922901 2.418900 3.790094 5.311908 2.813549 5.915646 1.413712 7.089667 0.000000 4.592984 3.713509 7.764102 1.408049 6.320047 2.413564 4.533385 3.796090 1.414910 4.583939 2.813958 5.628703 2.425404 6.599190 0.000000 4.760428 6.793558 3.716503 6.513493 1.410624 4.340419 2.417327 3.804748 4.775716 1.413957 4.972407 2.810922 5.903574 2.425507 5.742848 0.000000 5.049250 2.435548 8.661093 2.434713 6.665349 2.801785 5.157861 4.311555 2.454618 5.042533 2.454032 6.410546 1.407661 7.400167 1.407830 6.261245 0.000000 5.055781 8.010817 2.437638 7.337680 2.436969 5.165764 2.806237 4.312783 5.536675 2.453089 5.990427 2.451083 7.035058 1.407123 6.657894 1.407765 7.345708 0.000000 3.473209 5.305588 5.869820 2.677943 5.667793 2.158456 3.179463 2.704690 1.084573 3.679034 3.419584 3.895663 3.898982 4.881821 2.178890 4.716815 3.438673 5.241342 0.000000 3.848738 4.616263 5.310246 5.104972 2.676663 2.642075 2.161250 2.727614 3.305323 1.087182 2.928274 3.419861 3.766513 3.900730 4.067571 2.177834 4.281428 3.438356 3.714484 0.000000 3.105841 2.679260 7.275586 5.305282 5.681773 2.157943 3.650298 2.701136 3.419144 3.739009 1.084708 4.910096 2.179405 5.990669 3.898638 5.077062 3.438642 6.070123 4.309494 3.121662 0.000000 2.633171 7.599243 2.687443 6.743723 5.306672 4.063698 2.154561 2.677239 4.533636 3.415284 5.168598 1.087285 6.440535 2.183488 5.946505 3.898091 6.779364 3.440411 4.083010 4.308515 5.248516 0.000000 6.115661 2.672122 9.671247 2.670992 7.425224 3.884824 6.206710 5.394622 3.436735 6.000117 3.436260 7.461234 2.168589 8.407506 2.168681 7.152295 1.083137 8.281499 4.335943 5.180663 4.336290 7.844734 0.000000 6.120040 8.948291 2.674279 8.192183 2.673059 6.219125 3.889949 5.396483 6.530261 3.435767 7.014620 3.434321 8.011983 2.168560 7.596966 2.168891 8.290264 1.083712 6.195539 4.335433 7.081319 4.339805 9.186610 0.000000 5.412863 1.008566 9.624682 5.730665 7.252448 3.998534 5.948952 5.017692 4.777774 5.754961 2.620091 7.277178 2.076774 8.290844 4.491677 6.997390 3.314396 8.179013 5.846941 4.856518 2.447906 7.650201 3.642297 9.125510 0.000000 6.333733 1.007742 10.414258 4.971896 7.842506 4.480417 6.724246 5.803685 4.786662 6.458063 3.319440 8.078388 2.077568 9.071965 4.016651 7.671810 2.622042 8.903113 5.858334 5.500384 3.649126 8.472096 2.446929 9.829617 1.683785 0.000000 5.034415 9.791278 1.009406 8.688698 5.725077 6.333267 3.997811 4.999907 6.684844 4.772908 7.411486 2.617247 8.665795 2.074320 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-8.4217 -126.1761 -34.9770 -931.2484 -876.4147 -397.1076 -32.2804 -0.8910 -12.1838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127345 0.000000 5.132702 9.878339 0.000000 6.043892 4.890855 8.536610 0.000000 6.039199 8.561546 4.890751 6.271120 0.000000 2.406489 3.732271 6.249393 3.734946 5.380000 0.000000 2.406553 6.254946 3.732088 5.373812 3.734727 2.616506 0.000000 1.273237 4.940427 4.940639 4.997271 4.996945 1.506241 1.506377 0.000000 3.644295 4.244891 6.543701 2.445408 5.064077 1.417187 3.087225 2.552894 0.000000 3.640730 6.559493 4.244945 5.062845 2.445472 3.092035 1.417050 2.552568 3.135233 0.000000 2.847212 2.443573 7.434865 4.242853 6.552520 1.414270 3.837726 2.497686 2.460853 4.322436 0.000000 2.851691 7.434857 2.443565 6.537056 4.242790 3.833390 1.414176 2.497874 4.311087 2.460905 4.991338 0.000000 4.244387 1.397721 8.692495 3.746836 7.324499 2.454038 5.039658 3.812016 2.847177 5.303143 1.420098 6.261602 0.000000 4.247793 8.696506 1.397725 7.304691 3.746690 5.036070 2.453863 3.812190 5.290077 2.847226 6.264268 1.420169 7.480410 0.000000 4.815901 3.743943 7.943569 1.399663 6.037823 2.455536 4.496820 3.849400 1.423589 4.395612 2.843283 5.734331 2.468211 6.687022 0.000000 4.813322 7.961361 3.744035 6.030777 1.399496 4.500232 2.455428 3.849296 4.391893 1.423723 5.746066 2.843423 6.700354 2.468273 5.588562 0.000000 5.049061 2.445366 8.906720 2.445587 7.091040 2.825913 5.296578 4.330396 2.457453 5.323989 2.454830 6.564038 1.422132 7.652925 1.419385 6.624449 0.000000 5.049332 8.918477 2.445420 7.074748 2.445459 5.296116 2.825667 4.330365 5.314027 2.457495 6.571614 2.454871 7.659763 1.422106 6.616040 1.419404 7.670171 0.000000 3.962582 5.339069 5.874058 2.686116 4.405795 2.183758 2.785415 2.779268 1.094571 2.684776 3.451045 3.865032 3.941362 4.642051 2.187982 3.727368 3.450521 4.576031 0.000000 3.956800 5.896519 5.339253 4.415149 2.686404 2.795075 2.183744 2.778778 2.693604 1.094654 3.881186 3.451163 4.662782 3.941539 3.741687 2.188245 4.596051 3.450724 2.476823 0.000000 2.534495 2.707105 7.492517 5.337065 7.048147 2.165495 4.091483 2.664123 3.441718 4.758324 1.095087 5.085513 2.197984 6.412082 3.937702 6.154218 3.457228 6.857038 4.339590 4.445607 0.000000 2.542990 7.485799 2.707057 7.031489 5.336940 4.084902 2.165541 2.664545 4.746100 3.441768 5.080862 1.095079 6.403735 2.198041 6.139881 3.937813 6.844640 3.457241 4.431476 4.339694 5.020130 0.000000 6.120712 2.682701 9.964876 2.682812 7.929481 3.924333 6.372335 5.428650 3.452251 6.320717 3.449642 7.644275 2.185549 8.705483 2.183198 7.574475 1.098422 8.666242 4.358216 5.531773 4.368452 7.930258 0.000000 6.120928 9.978164 2.682726 7.911426 2.682702 6.371942 3.924095 5.428619 6.310332 3.452319 7.652507 3.449664 8.713145 2.185487 7.565445 2.183197 8.666407 1.098429 5.511064 4.358460 7.943716 4.368424 9.634558 0.000000 4.985272 1.015232 9.941267 5.795180 8.930370 4.055431 6.416743 5.031462 4.838670 6.845009 2.649972 7.512561 2.102111 8.815871 4.565130 8.253173 3.366336 9.133391 5.917412 6.261626 2.481453 7.467801 3.694645 10.205664 0.000000 6.106463 1.015080 10.776196 5.013892 9.229085 4.558591 7.125958 5.857147 4.847581 7.339731 3.369042 8.337004 2.109717 9.572928 4.075240 8.719133 2.663698 9.733519 5.927748 6.606982 3.719131 8.417492 2.466385 10.777054 1.744570 0.000000 4.992329 9.936282 1.015217 8.904454 5.794978 6.409603 4.055179 5.031632 6.828360 4.838610 7.509401 2.649835 8.807744 2.102063 8.233350 4.565140 9.118006 3.366321 6.240185 5.917459 7.471391 2.481270 10.188332 3.694627 9.933291 10.856821 0.000000 6.111061 10.778662 1.015077 9.202854 5.013840 7.121047 4.558420 5.857357 7.323837 4.847693 8.338544 3.369055 9.570690 2.109727 8.701331 4.075370 9.722777 2.663811 6.583468 5.928020 8.426043 3.719072 10.764749 2.466473 10.864641 11.663489 1.744565 0.000000 6.226250 5.794643 8.074382 1.015190 5.795047 4.058148 5.218703 5.106517 2.650627 4.817765 4.836167 6.273745 4.567319 6.885884 2.104430 5.603019 3.366130 6.581644 2.457408 4.296329 5.910978 6.838609 3.694495 7.340048 6.655357 5.987274 8.496382 8.671207 0.000000 6.894795 5.013129 9.549667 1.015128 7.155648 4.559687 6.362420 5.903839 3.370380 6.038633 4.843962 7.539266 4.077238 8.319702 2.109942 6.997788 2.663426 8.071024 3.697595 5.331236 5.927560 8.006979 2.466630 8.890184 5.986705 4.928731 9.908633 10.213047 1.743904 0.000000 6.891974 9.575728 5.013091 7.147363 1.015081 6.367310 4.559765 5.904069 6.035183 3.370744 7.555149 4.844181 8.338920 4.077230 6.999289 2.109987 8.084053 2.663341 5.315410 3.698320 8.026180 5.927777 8.904702 2.466302 9.937302 10.239917 5.986659 4.928675 6.599880 8.014371 0.000000 6.221567 8.104786 5.794988 5.799090 1.015151 5.227210 4.058556 5.106846 4.821862 2.651179 6.292621 4.836704 6.910740 4.567670 5.614573 2.104664 6.603522 3.366351 4.288970 2.458219 6.857992 5.911538 7.364297 3.694563 8.527158 8.703566 6.655671 5.987605 5.399902 6.614219 1.744154 0.000000 0.7543782 0.2185752 0.1865065 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8206 LenP2D= 26721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.04D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.637125068542 -796.766443992153 -0.129318923611 -796.918832490443 -0.152388498291 -796.168486350765 0.750346139678 -796.900918636452 -0.732432285687 -796.988351323053 -0.087432686602 -796.988879699653 -0.000528376599 -796.989065520463 -0.000185820810 -796.989085657082 -0.000020136619 -796.989021081865 0.000064575217 -796.989020580397 0.000000501469 -796.989021477101 -0.000000896704 -796.989021518577 -0.000000041475 -796.989021542503 -0.000000023927 -796.989021544200 -0.000000001696 -796.989021544255 -0.000000000056 -796.989021544268 -0.000000000013 -796.989021544269 -0.000000000001 -796.989021544 18 7.938787410929e+02 -4.296746806498e+03 1.486917043618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02804093e-01 -1.23845505e+00 6.26462839e-01 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005382893 0.076617883 -0.023378348 0.001408480 0.005735441 0.004389664 -0.004199454 -0.002198816 -0.007265356 -0.000136698 0.005174407 -0.005587260 -0.001869269 0.005925084 0.005822825 0.011681609 0.006660473 -0.004221393 -0.013195837 0.010719948 -0.000536199 -0.002011075 -0.070185266 0.021045549 -0.005136373 -0.004186768 0.003440546 0.001724861 -0.009703679 0.001282259 -0.007406592 -0.001909330 -0.001449010 0.010683220 0.001498081 0.001098461 -0.005698037 -0.006690962 -0.012902260 0.009053817 0.010314368 0.009907898 -0.001091715 -0.003758069 0.014772858 -0.001035151 -0.014313780 -0.008610118 0.006932536 0.003322062 -0.001507062 -0.006315022 0.003352112 -0.001555783 0.004111965 0.001030334 0.006044029 -0.004331937 -0.002460276 -0.001200949 0.001819460 0.000952822 -0.006944929 -0.000348361 0.005224137 0.000779643 -0.007948533 -0.004723310 0.001475441 0.007322455 -0.004940379 0.001613616 0.005468835 0.002130283 -0.009880635 -0.010274553 -0.005726694 0.003408324 -0.002180952 0.010911590 0.002228244 0.009166420 -0.007835053 0.002248757 0.008218424 0.003183455 0.007643238 -0.010864903 -0.005802530 0.000596581 0.010908087 -0.005402753 0.001901407 -0.009838600 -0.002914816 -0.004660040 0.076617883 0.012713158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.011329203951 -797.011392857036 -0.000063653085 -797.011390870410 0.000001986627 -797.011386922887 0.000003947523 -797.011387067196 -0.000000144309 -797.011387151981 -0.000000084785 -797.011387298995 -0.000000147014 -797.011387318128 -0.000000019133 -797.011387319373 -0.000000001245 -797.011387319621 -0.000000000248 -797.011387319616 0.000000000005 -797.011387319607 0.000000000010 -797.011387320 12 7.930549844350e+02 -4.268500233289e+03 1.473549897146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85916 0.97351 0.87779 1.34749 1.01792 0.99766 0.45202 0.27380 0.30764 1.15902 0.83142 0.80927 0.75863 0.96758 1.18182 1.00747 0.21595 0.50956 0.27578 1.15902 0.83142 0.80927 0.75861 0.97427 0.98019 1.20241 0.22774 0.23627 0.53727 1.15902 0.83142 0.80886 0.76026 0.98297 1.18752 0.98578 0.22989 0.51957 0.25471 1.15902 0.83143 0.80877 0.75999 0.99589 0.95317 1.20751 0.24834 0.21094 0.54525 1.17437 0.81387 0.75460 0.44263 0.89980 0.80409 0.89812 -0.12512 0.14427 -0.22204 1.17437 0.81387 0.75467 0.44180 0.89841 0.91354 0.79016 -0.11391 -0.27141 0.18184 1.17460 0.81366 0.78572 0.43571 0.93587 0.78821 0.74716 0.06840 0.12135 0.15564 1.17425 0.81402 0.73698 0.58360 0.90252 0.83994 0.90766 0.14451 0.28089 0.24531 1.17425 0.81402 0.73690 0.58299 0.90502 0.91026 0.83499 0.16624 0.22791 0.27891 1.17425 0.81408 0.73695 0.57829 0.88758 0.84412 0.91936 0.18024 0.23983 0.27717 1.17425 0.81408 0.73697 0.57799 0.88435 0.93102 0.83568 0.20509 0.25204 0.24100 1.17444 0.81405 0.76817 0.30770 0.88387 0.80613 0.86640 -0.13318 0.09567 -0.15381 1.17444 0.81405 0.76820 0.30742 0.85917 0.90310 0.79405 -0.08675 -0.23966 0.13538 1.17444 0.81405 0.76786 0.30452 0.94475 0.78535 0.82592 -0.25512 0.13757 -0.05966 1.17444 0.81405 0.76788 0.30433 0.94102 0.82478 0.79011 -0.24988 -0.07089 0.14303 1.17422 0.81415 0.73289 0.57687 0.90206 0.86949 0.88883 0.18367 0.28424 0.21209 1.17422 0.81415 0.73282 0.57716 0.89889 0.89417 0.86748 0.19360 0.20132 0.28500 0.51364 0.22559 0.51367 0.22563 0.51057 0.22861 0.51067 0.22900 0.51470 0.27971 0.51470 0.27978 0.49522 0.19385 0.49704 0.20378 0.49524 0.19388 0.49704 0.20379 0.49591 0.19727 0.49691 0.20334 0.49689 0.20323 0.49588 0.19715 Mulliken charges: 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239532 -0.716506 -0.716480 -0.720003 -0.720314 0.415418 0.416649 -0.026325 -0.629687 -0.631498 -0.651858 -0.652471 0.570576 0.570604 0.560307 0.561129 -0.638513 -0.638802 0.260767 0.260699 0.260829 0.260325 0.205586 0.205517 0.310932 0.299181 0.310883 0.299163 0.306817 0.299754 0.299885 0.306967 0.00000 -1.92784142e-01 -1.53001691e+00 1.23201858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4900 -3.8889 3.1315 5.0170 -57.9403 -97.8026 -100.2216 2.2162 8.7790 -4.7641 27.3812 -12.4811 -14.9001 2.2162 8.7790 -4.7641 -3.8214 -16.1526 40.1842 54.3812 7.9387 20.9353 -61.7006 -1.7529 35.9178 15.5933 -3833.9634 -883.7360 -778.0590 205.5028 79.7216 -9.1683 224.4528 -239.6892 184.1659 -947.7760 -914.9695 -344.2504 -62.0520 -62.6574 -1.0171 0 -797.0113873 5.392E-9 3.259E-5 20.3572326,-9.2793866,-11.077846,1.6476573,6.5269671,-3.5420174 C01 [X(C13H14N4O1)] -0.1927841 -1.5300169 1.2320186 @ 0.000026415 0.000037465 0.000002322 0.000001494 0.000020567 0.000024326 -0.000035714 -0.000008403 0.000020770 -0.000002999 0.000048863 -0.000018267 -0.000037049 0.000047344 0.000173151 -0.000033874 -0.000008421 -0.000033170 -0.000019234 0.000033637 0.000014884 0.000028500 0.000014933 0.000023789 0.000035019 0.000028326 -0.000021059 0.000022283 -0.000056562 0.000001551 0.000013745 -0.000048972 0.000004797 -0.000039988 -0.000015524 -0.000017789 -0.000041297 0.000008959 -0.000026779 0.000075501 0.000002115 0.000002627 -0.000043370 -0.000035404 0.000062247 -0.000021070 -0.000034792 -0.000063267 0.000052009 0.000013594 -0.000007256 -0.000027718 0.000043856 -0.000013650 0.000026456 -0.000015949 0.000002966 -0.000024662 0.000014878 0.000006071 -0.000005588 0.000003094 -0.000012343 0.000003944 0.000011496 -0.000006931 -0.000029074 -0.000005609 0.000001768 0.000019986 -0.000016534 0.000008776 0.000009400 0.000009017 -0.000017178 -0.000015693 -0.000029172 0.000003367 -0.000000303 0.000018345 -0.000021544 0.000024582 -0.000013445 0.000011471 0.000025940 -0.000012603 0.000001780 -0.000022243 -0.000012817 -0.000001616 0.000046178 -0.000023046 -0.000056379 -0.000011577 -0.000019234 -0.000049435 228.1652999999999 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257870 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20316.inp" -scrdir="/scratch/" chk=000257870-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 000257870 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000177 0.000041 0.046194 0.014924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.493105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.8839878379 208 488 208 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127344 0.000000 5.132703 9.878339 0.000000 6.043892 4.890855 8.536611 0.000000 6.039199 8.561545 4.890751 6.271120 0.000000 2.406489 3.732271 6.249393 3.734946 5.379999 0.000000 2.406553 6.254946 3.732089 5.373812 3.734727 2.616505 0.000000 1.273238 4.940427 4.940640 4.997271 4.996944 1.506240 1.506377 0.000000 3.644296 4.244891 6.543701 2.445407 5.064077 1.417187 3.087225 2.552894 0.000000 3.640730 6.559492 4.244945 5.062845 2.445472 3.092034 1.417049 2.552567 3.135233 0.000000 2.847212 2.443573 7.434865 4.242853 6.552519 1.414270 3.837725 2.497686 2.460852 4.322435 0.000000 2.851691 7.434856 2.443565 6.537056 4.242789 3.833390 1.414176 2.497874 4.311088 2.460905 4.991338 0.000000 4.244387 1.397720 8.692495 3.746836 7.324499 2.454038 5.039658 3.812016 2.847177 5.303143 1.420098 6.261602 0.000000 4.247794 8.696506 1.397725 7.304691 3.746690 5.036069 2.453864 3.812190 5.290078 2.847227 6.264268 1.420169 7.480410 0.000000 4.815901 3.743943 7.943569 1.399662 6.037822 2.455536 4.496819 3.849400 1.423588 4.395612 2.843283 5.734330 2.468211 6.687021 0.000000 4.813322 7.961360 3.744035 6.030777 1.399496 4.500231 2.455428 3.849295 4.391893 1.423723 5.746065 2.843423 6.700354 2.468273 5.588561 0.000000 5.049060 2.445366 8.906720 2.445587 7.091039 2.825913 5.296578 4.330395 2.457453 5.323988 2.454829 6.564037 1.422131 7.652924 1.419385 6.624448 0.000000 5.049332 8.918476 2.445419 7.074748 2.445458 5.296116 2.825667 4.330365 5.314027 2.457495 6.571614 2.454871 7.659762 1.422106 6.616039 1.419404 7.670171 0.000000 3.962582 5.339070 5.874057 2.686117 4.405794 2.183758 2.785414 2.779268 1.094572 2.684776 3.451045 3.865031 3.941362 4.642051 2.187983 3.727368 3.450521 4.576030 0.000000 3.956800 5.896519 5.339253 4.415150 2.686403 2.795075 2.183744 2.778778 2.693604 1.094654 3.881186 3.451162 4.662783 3.941539 3.741687 2.188244 4.596051 3.450724 2.476823 0.000000 2.534494 2.707105 7.492517 5.337064 7.048146 2.165495 4.091482 2.664123 3.441718 4.758323 1.095087 5.085512 2.197984 6.412082 3.937702 6.154218 3.457228 6.857038 4.339590 4.445607 0.000000 2.542991 7.485799 2.707057 7.031489 5.336939 4.084901 2.165542 2.664545 4.746101 3.441768 5.080862 1.095079 6.403735 2.198041 6.139881 3.937813 6.844640 3.457241 4.431476 4.339694 5.020130 0.000000 6.120712 2.682702 9.964876 2.682811 7.929481 3.924333 6.372335 5.428650 3.452251 6.320717 3.449642 7.644275 2.185550 8.705483 2.183198 7.574475 1.098422 8.666241 4.358216 5.531774 4.368452 7.930258 0.000000 6.120929 9.978164 2.682725 7.911427 2.682703 6.371942 3.924096 5.428620 6.310333 3.452320 7.652508 3.449665 8.713145 2.185487 7.565445 2.183198 8.666408 1.098429 5.511064 4.358460 7.943716 4.368425 9.634559 0.000000 4.985272 1.015232 9.941268 5.795180 8.930370 4.055431 6.416742 5.031462 4.838670 6.845009 2.649973 7.512561 2.102111 8.815871 4.565130 8.253173 3.366335 9.133391 5.917413 6.261626 2.481453 7.467801 3.694645 10.205665 0.000000 6.106463 1.015080 10.776197 5.013892 9.229084 4.558591 7.125958 5.857147 4.847580 7.339731 3.369042 8.337004 2.109717 9.572928 4.075241 8.719133 2.663698 9.733519 5.927748 6.606982 3.719132 8.417492 2.466386 10.777055 1.744570 0.000000 4.992330 9.936282 1.015217 8.904454 5.794978 6.409603 4.055180 5.031633 6.828361 4.838610 7.509402 2.649835 8.807744 2.102063 8.233350 4.565140 9.118006 3.366321 6.240184 5.917459 7.471391 2.481270 10.188332 3.694627 9.933292 10.856821 0.000000 6.111062 10.778662 1.015077 9.202855 5.013840 7.121047 4.558421 5.857357 7.323838 4.847694 8.338545 3.369055 9.570690 2.109727 8.701331 4.075370 9.722777 2.663811 6.583468 5.928019 8.426043 3.719072 10.764749 2.466473 10.864641 11.663489 1.744564 0.000000 6.226249 5.794643 8.074382 1.015190 5.795047 4.058148 5.218703 5.106516 2.650626 4.817764 4.836166 6.273744 4.567318 6.885884 2.104430 5.603019 3.366131 6.581644 2.457408 4.296329 5.910978 6.838609 3.694495 7.340048 6.655358 5.987274 8.496382 8.671206 0.000000 6.894796 5.013129 9.549668 1.015128 7.155648 4.559687 6.362420 5.903839 3.370380 6.038633 4.843962 7.539266 4.077239 8.319702 2.109943 6.997788 2.663427 8.071024 3.697596 5.331236 5.927560 8.006979 2.466631 8.890185 5.986706 4.928731 9.908633 10.213047 1.743904 0.000000 6.891975 9.575728 5.013091 7.147364 1.015082 6.367310 4.559766 5.904069 6.035184 3.370745 7.555149 4.844182 8.338921 4.077231 6.999290 2.109988 8.084053 2.663342 5.315410 3.698320 8.026180 5.927778 8.904702 2.466302 9.937303 10.239917 5.986660 4.928676 6.599880 8.014372 0.000000 6.221567 8.104786 5.794987 5.799090 1.015151 5.227210 4.058556 5.106846 4.821862 2.651179 6.292621 4.836704 6.910740 4.567670 5.614573 2.104665 6.603522 3.366351 4.288970 2.458219 6.857992 5.911538 7.364297 3.694563 8.527158 8.703567 6.655671 5.987605 5.399902 6.614220 1.744154 0.000000 C13H14N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:9,11,10,12,17,18,6,7,15,13,16,14,8,4,2,5,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;s2s11;s3s12;s4s9;s5s10;s13s15;s14s16;s9;s10;s11;s12;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7543783 0.2185752 0.1865065 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= 9316 NPrTT= 48006 LenC2= 8206 LenP2D= 26721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.04D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.668064452570 -796.790138730188 -0.122074277618 -796.886848583770 -0.096709853582 -795.790678975651 1.096169608119 -796.887318796622 -1.096639820972 -797.008970791677 -0.121651995055 -797.010036602966 -0.001065811289 -797.011135687483 -0.001099084517 -797.011253270951 -0.000117583468 -797.011259538112 -0.000006267161 -797.011415054649 -0.000155516537 -797.011414927253 0.000000127396 -797.011415237876 -0.000000310623 -797.011415672758 -0.000000434881 -797.011415728221 -0.000000055464 -797.011415729892 -0.000000001671 -797.011415730054 -0.000000000162 -797.011415730098 -0.000000000044 -797.011415730088 0.000000000010 -797.011415730 19 7.930548447226e+02 -4.268499912269e+03 1.473549663979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.27D+02 1.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.80D+02 2.11D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 5.78D-01 6.68D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 4.09D-04 1.85D-03. 75 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.35D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 3.00D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.49D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.518 -0.212 193.000 -18.780 -0.059 106.693 458.122 -0.644 453.157 -56.216 0.034 194.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2044.200S 2018-02-22T17:11:33.000+01:00 -18.72582 -13.99839 -13.99836 -13.99633 -13.99630 -9.96294 -9.94077 -9.94075 -9.93941 -9.93937 -9.89708 -9.89703 -9.88637 -9.88625 -9.88036 -9.88031 -9.87520 -9.87515 -0.91895 -0.83409 -0.83396 -0.82367 -0.82363 -0.74354 -0.73587 -0.67439 -0.65677 -0.64349 -0.64137 -0.58164 -0.55185 -0.54380 -0.53898 -0.50472 -0.48269 -0.47925 -0.47368 -0.45662 -0.44792 -0.43151 -0.41953 -0.40636 -0.40123 -0.40095 -0.38042 -0.37215 -0.36614 -0.34143 -0.33874 -0.33632 -0.31820 -0.31487 -0.31018 -0.30002 -0.29754 -0.28885 -0.28792 -0.23877 -0.22980 -0.18016 -0.17298 -0.17221 -0.15636 -0.15129 -0.07394 -0.01697 0.00242 0.00971 0.03972 0.06347 0.06498 0.06699 0.06770 0.10332 0.10648 0.11567 0.12016 0.12278 0.12305 0.12871 0.13792 0.17006 0.17533 0.17595 0.17727 0.20008 0.20663 0.21441 0.22732 0.23415 0.23591 0.23665 0.25123 0.25185 0.26648 0.27768 0.27973 0.29729 0.29970 0.30117 0.30722 0.30925 0.31069 0.33408 0.34342 0.35349 0.35650 0.36304 0.37651 0.37748 0.38498 0.39373 0.39427 0.39776 0.39890 0.41249 0.41652 0.42149 0.42331 0.42531 0.44042 0.44817 0.45107 0.45121 0.45883 0.46063 0.46468 0.47245 0.48160 0.50050 0.50167 0.53197 0.55031 0.55380 0.55899 0.56150 0.57179 0.58995 0.60368 0.63303 0.65077 0.65776 0.67084 0.67162 0.68134 0.68714 0.69694 0.70193 0.71569 0.72062 0.77625 0.79054 0.80355 0.82233 0.82608 0.84902 0.86333 0.87585 0.90660 0.90784 0.92623 0.93418 0.93787 0.95842 0.97330 0.98955 1.00357 1.01307 1.04153 1.05791 1.07204 1.07904 1.10184 1.11918 1.12611 1.14625 1.16331 1.17689 1.17807 1.27133 1.27454 1.31617 1.31785 1.37060 1.37458 1.45322 1.46173 1.47699 1.49019 1.68854 22.27540 22.44354 22.55601 22.56737 22.57251 22.61799 22.66804 22.69753 22.70107 22.72550 22.73470 22.80138 22.80778 31.49889 31.49941 31.51108 31.51207 41.57368 1-A. Mulliken charges: 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239525 -0.716439 -0.716450 -0.719966 -0.720318 0.415234 0.416651 -0.026422 -0.629564 -0.631382 -0.651793 -0.652650 0.570456 0.570480 0.560279 0.561153 -0.638475 -0.638684 0.260841 0.260760 0.260795 0.260333 0.205602 0.205500 0.310927 0.299182 0.310879 0.299171 0.306820 0.299751 0.299887 0.306966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N C C C C C C C C C C C C C -0.239525 -0.106331 -0.106400 -0.113395 -0.113465 0.415234 0.416651 -0.026422 -0.368723 -0.370621 -0.390998 -0.392317 0.570456 0.570480 0.560279 0.561153 -0.432873 -0.433184 0.00000 1.98545594e-03 1.97347250e+00 2.94416481e-02 2.68517887e+02 -2.11776637e-01 1.92999675e+02 -1.87803195e+01 -5.91559827e-02 1.06693249e+02 -8.1743 -0.0011 -0.0010 -0.0009 4.3666 6.7944 32.8099 37.3366 64.9454 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 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|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 32.7603 37.3131 64.9453 121.4049 169.0489 175.2151 213.1949 213.6998 219.1547 224.8692 249.0628 292.0645 317.5368 318.2346 327.1721 337.7140 339.0367 355.3244 361.3151 368.2713 379.2344 381.8577 413.0862 448.5063 496.9585 501.4522 521.0518 532.9756 555.1665 557.0184 616.9720 620.3651 631.9714 682.2314 700.5844 749.1739 761.3628 834.9931 837.1827 843.9958 861.1154 883.7422 890.1533 909.4306 972.3429 977.7987 986.6807 999.5775 1004.3559 1036.0253 1071.6467 1071.7261 1088.9911 1143.3214 1220.6669 1222.3811 1229.2276 1295.3663 1299.6329 1384.9401 1397.0987 1407.2786 1407.9392 1467.9148 1467.9932 1493.3837 1494.3336 1540.9578 1602.8169 1606.2878 1625.9325 1629.3576 1637.8310 1638.4969 1641.1612 1643.3287 3107.6834 3107.9374 3145.3637 3147.4322 3149.2593 3151.6415 3570.1849 3570.4515 3570.8493 3571.2298 3712.1527 3712.3593 3712.4785 3712.7069 5.8915 4.8092 5.0767 6.8890 4.9945 5.2825 4.0233 3.7051 4.2640 3.2488 3.2880 3.2077 1.3540 2.3940 1.3301 1.2019 1.2013 1.1273 1.0743 5.0795 1.0466 1.0391 4.0729 3.0891 4.5402 4.4084 5.9893 4.6795 5.6595 6.0128 4.0146 4.2150 4.1438 1.6902 1.7157 7.8055 2.8207 1.6269 1.5479 1.6873 1.5652 1.9149 2.6251 4.6575 4.9708 6.0384 2.4952 2.4625 1.8147 1.5768 1.4190 1.4230 1.6574 1.4115 1.7151 1.6788 2.3242 1.2911 1.2716 4.4022 5.7735 7.9708 7.8868 4.6408 4.6673 3.6269 3.6719 10.8508 5.7101 5.2141 4.2190 3.5167 1.2361 1.3210 1.1991 1.2308 1.0909 1.0908 1.0910 1.0909 1.0919 1.0916 1.0446 1.0446 1.0448 1.0449 1.1040 1.1041 1.1041 1.1040 0.0037 0.0039 0.0126 0.0598 0.0841 0.0956 0.1077 0.0997 0.1207 0.0968 0.1202 0.1612 0.0804 0.1428 0.0839 0.0808 0.0814 0.0839 0.0826 0.4059 0.0887 0.0893 0.4095 0.3661 0.6606 0.6531 0.9580 0.7832 1.0277 1.0992 0.9004 0.9557 0.9751 0.4635 0.4961 2.5812 0.9634 0.6683 0.6392 0.7082 0.6838 0.8812 1.2255 2.2695 2.7689 3.4015 1.4312 1.4496 1.0786 0.9972 0.9601 0.9630 1.1580 1.0871 1.5057 1.4780 2.0691 1.2765 1.2655 4.9749 6.6396 9.3006 9.2113 5.8918 5.9260 4.7657 4.8310 15.1808 8.6429 7.9264 6.5715 5.5007 1.9536 2.0895 1.9028 1.9584 6.2072 6.2081 6.3597 6.3670 6.3806 6.3885 7.8450 7.8463 7.8490 7.8513 8.9637 8.9649 8.9657 8.9664 3.8323 0.3102 2.2101 1.4902 1.6987 4.0202 5.4088 18.1386 0.1615 0.9972 0.8165 11.6885 103.6137 18.2346 40.4290 176.5110 613.3810 112.6637 47.0852 14.0892 40.7114 0.1931 0.0013 1.5201 7.9669 0.6812 3.2685 0.4416 0.0711 0.0799 0.0613 0.1501 0.4920 20.6815 5.7773 78.5881 61.9046 16.6770 5.7475 38.8369 5.6948 22.5547 96.3695 0.1597 19.7869 0.7795 3.6709 8.4235 1.2353 0.1569 3.8631 4.9724 1.5001 3.6536 65.0235 99.8340 224.3440 0.6859 0.5485 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