Gaussian 09 GINC-KIMIK2026 CBGUSER 000219378 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9434.inp" -scrdir="/scratch/" chk=000219378.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 000219378 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 16 18 18 18 7 18 17 32 17 5 6 9 7 11 8 12 10 10 19 13 20 21 15 22 14 23 14 24 25 16 17 26 27 28 29 30 31 1.3722 1.4464 1.3762 0.9964 1.2126 1.4443 1.4192 1.4308 1.3833 1.4699 1.4356 1.4275 1.4406 1.363 1.091 1.3743 1.0897 1.09 1.3453 1.0991 1.3741 1.0895 1.4221 1.0897 1.088 1.488 1.4869 1.0995 1.1026 1.101 1.0988 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 7 17 5 5 6 4 4 7 4 4 8 1 1 5 6 6 10 4 4 13 7 7 8 5 5 15 6 6 14 9 9 14 12 12 13 11 11 16 15 15 15 26 26 27 2 2 3 1 1 1 29 29 30 1 2 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 16 16 16 17 17 17 18 18 18 18 18 18 18 32 6 9 9 7 11 11 8 12 12 5 10 10 10 19 19 13 20 20 8 21 21 15 22 22 14 23 23 14 24 24 13 25 25 16 17 17 26 27 28 27 28 28 3 15 15 29 30 31 30 31 31 120.7673 112.0135 119.8244 121.8136 118.3617 118.3576 118.2592 123.368 119.5955 119.7249 120.6795 129.5939 108.4661 121.9399 120.6394 118.5857 120.7748 120.8009 119.0656 120.1334 119.6428 117.6361 122.721 124.5067 114.4691 121.0093 120.604 118.6868 120.7092 120.617 120.5883 118.7947 119.8914 121.0331 119.0754 125.5817 117.772 116.6399 111.3694 111.3811 112.0274 107.0305 107.387 107.386 119.0499 112.1145 128.8355 101.4104 110.472 110.5782 110.8845 110.659 112.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 7 32 32 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 1 1 5 5 6 6 19 19 4 4 20 20 5 5 22 22 6 6 23 23 9 9 24 24 11 11 11 17 17 17 11 11 16 16 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 7 7 18 18 18 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 5 10 29 30 31 3 15 7 11 7 11 8 12 8 12 13 20 13 20 1 10 1 10 15 22 15 22 10 19 10 19 14 23 14 23 8 21 8 21 7 21 7 21 14 24 14 24 16 17 16 17 13 25 13 25 12 25 12 25 26 27 28 26 27 28 2 3 2 3 0.9106 -179.0546 179.0726 61.4571 -63.5258 0.1026 -179.8592 0.1509 178.7809 -179.6084 -0.9783 0.0109 -179.9074 179.7784 -0.1399 179.8618 -0.2331 0.0992 -179.9958 179.7908 -0.248 1.2357 -178.8031 79.96 -98.6441 -101.4835 79.9123 -0.0816 179.9657 179.8359 -0.1169 0.0841 -179.9735 -179.8332 0.1091 -179.8503 0.0733 0.1813 -179.8952 -0.0098 -179.9293 179.9419 0.0224 0.0 -179.9756 -179.9041 0.1204 0.8039 179.8493 179.3215 -1.6331 0.0166 179.9581 -179.9246 0.017 -0.0593 179.9981 179.9167 -0.026 105.0426 -135.555 -15.2528 -74.0124 45.39 165.6922 155.8515 -24.1056 -25.017 155.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 8509 LenP2D= 28307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00340 0.00488 0.00652 0.01503 0.01649 0.01709 0.01716 0.01777 0.01906 0.01951 0.01965 0.01997 0.02012 0.02025 0.02070 0.02106 0.02153 0.02191 0.02259 0.02300 0.02513 0.02559 0.04104 0.06521 0.07136 0.07419 0.09939 0.10688 0.13986 0.15869 0.15954 0.15978 0.15993 0.15999 0.16002 0.16015 0.16019 0.16041 0.16083 0.16220 0.16379 0.16882 0.21975 0.22338 0.22601 0.22747 0.23187 0.24291 0.24735 0.24938 0.25047 0.25111 0.26455 0.27011 0.31745 0.32646 0.33388 0.33615 0.33722 0.33817 0.33887 0.34046 0.34300 0.34500 0.34709 0.34808 0.34843 0.34871 0.34939 0.35052 0.35581 0.36814 0.38598 0.38844 0.39152 0.40063 0.41076 0.42343 0.42704 0.43959 0.48209 0.48418 0.48652 0.49673 0.50612 0.51173 0.56893 0.85637 0.89334 RFO step: Lambda=-4.61213220D-08. 1 2 0.00086774 0.00000065 0.00000035 0.00000002 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 A52 A53 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 2.65296 2.77422 2.65800 1.88072 2.38004 2.75787 2.73821 2.71358 2.67849 2.80681 2.70985 2.70630 2.71231 2.61955 2.07115 2.64199 2.06749 2.06693 2.59737 2.07523 2.63894 2.07245 2.69922 2.07059 2.06965 2.85613 2.81970 2.08547 2.09028 2.08095 2.08006 2.08660 2.08954 2.13633 1.89261 2.10034 2.13055 2.05190 2.05623 2.09320 2.13369 2.07792 2.09301 2.11221 2.23008 1.93587 2.11432 2.10340 2.08103 2.09863 2.11815 2.07884 2.08602 2.11187 2.04160 2.12971 2.20702 2.06446 2.01162 2.11198 2.06896 2.10221 2.10684 2.08853 2.08780 2.08409 2.10420 2.09484 2.19370 2.01354 2.07530 1.92929 1.94148 1.93653 1.85921 1.90814 1.88701 2.11001 1.95654 2.21660 1.82202 1.95354 1.94063 1.91336 1.91265 1.91920 -0.46311 2.76058 -2.98845 1.22652 -0.92758 0.00075 3.13443 0.06037 -3.06927 -3.05028 0.10326 -0.01066 -3.14159 3.10136 -0.02957 3.13411 0.01330 0.02263 -3.09817 -3.12428 -0.07230 0.00507 3.05705 1.05354 -2.07317 -2.07555 1.08092 -0.02937 3.12919 3.10144 -0.02319 0.01425 -3.13662 -3.11646 0.01585 3.10011 -0.03795 0.03432 -3.10374 0.01848 -3.12683 -3.14025 -0.00237 0.00013 -3.13434 3.12085 -0.01361 0.05515 -3.12579 -3.10094 0.00131 0.00907 3.13900 -3.12308 0.00686 -0.01646 3.13673 3.11801 -0.01199 2.29134 -1.93007 0.17137 -0.80965 1.25213 -2.92961 3.12275 -0.02734 -0.05535 3.07775 -0.00003 -0.00002 -0.00003 0.00000 0.00002 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-0.00003 -0.00005 -0.00004 0.00008 0.00007 0.00008 0.00008 0.00031 0.00031 0.00025 0.00018 0.00018 0.00012 0.00005 0.00004 0.00016 0.00016 2.65288 2.77417 2.65792 1.88072 2.38005 2.75783 2.73822 2.71360 2.67849 2.80689 2.70983 2.70629 2.71232 2.61955 2.07115 2.64198 2.06750 2.06693 2.59735 2.07525 2.63893 2.07245 2.69923 2.07059 2.06965 2.85614 2.81967 2.08547 2.09029 2.08095 2.08005 2.08658 2.08955 2.13618 1.89266 2.10035 2.13055 2.05190 2.05626 2.09309 2.13377 2.07790 2.09300 2.11223 2.23010 1.93590 2.11427 2.10341 2.08105 2.09860 2.11815 2.07883 2.08602 2.11189 2.04163 2.12966 2.20686 2.06456 2.01168 2.11199 2.06897 2.10219 2.10684 2.08853 2.08779 2.08409 2.10419 2.09485 2.19363 2.01359 2.07532 1.92934 1.94140 1.93655 1.85922 1.90815 1.88699 2.10999 1.95660 2.21656 1.82205 1.95355 1.94054 1.91336 1.91268 1.91920 -0.46444 2.75916 -2.98711 1.22782 -0.92623 0.00077 3.13444 0.06040 -3.06909 -3.05032 0.10337 -0.01057 -3.14153 3.10152 -0.02945 3.13409 0.01325 0.02255 -3.09829 -3.12450 -0.07242 0.00469 3.05677 1.05403 -2.07263 -2.07490 1.08162 -0.02948 3.12917 3.10136 -0.02318 0.01418 -3.13667 -3.11657 0.01576 3.10029 -0.03785 0.03442 -3.10373 0.01850 -3.12672 -3.14032 -0.00235 0.00011 -3.13436 3.12087 -0.01360 0.05501 -3.12581 -3.10112 0.00125 0.00903 3.13897 -3.12312 0.00681 -0.01638 3.13681 3.11809 -0.01191 2.29165 -1.92976 0.17162 -0.80946 1.25231 -2.92949 3.12280 -0.02730 -0.05518 3.07790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.003965 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164018e-08 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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 16 18 18 18 7 18 17 32 17 5 6 9 7 11 8 12 10 10 19 13 20 21 15 22 14 23 14 24 25 16 17 26 27 28 29 30 31 1.4039 1.4681 1.4066 0.9952 1.2595 1.4594 1.449 1.436 1.4174 1.4853 1.434 1.4321 1.4353 1.3862 1.096 1.3981 1.0941 1.0938 1.3745 1.0982 1.3965 1.0967 1.4284 1.0957 1.0952 1.5114 1.4921 1.1036 1.1061 1.1012 1.1007 1.1042 1.1057 -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 A52 A53 7 17 5 5 6 4 4 7 4 4 8 1 1 5 6 6 10 4 4 13 7 7 8 5 5 15 6 6 14 9 9 14 12 12 13 11 11 16 15 15 15 26 26 27 2 2 3 1 1 1 29 29 30 1 2 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 16 16 16 17 17 17 18 18 18 18 18 18 18 32 6 9 9 7 11 11 8 12 12 5 10 10 10 19 19 13 20 20 8 21 21 15 22 22 14 23 23 14 24 24 13 25 25 16 17 17 26 27 28 27 28 28 3 15 15 29 30 31 30 31 31 122.4025 108.4385 120.3408 122.0714 117.5652 117.8134 119.9313 122.2516 119.0561 119.9206 121.0205 127.7742 110.9173 121.1419 120.5159 119.2342 120.2427 121.3608 119.1086 119.52 121.001 116.9751 122.0236 126.4529 118.2846 115.2575 121.0076 118.5428 120.4475 120.7131 119.6637 119.622 119.4093 120.5617 120.0256 125.6895 115.3674 118.9059 110.5401 111.2384 110.955 106.5246 109.3284 108.1178 120.8949 112.1014 127.002 104.3938 111.9293 111.1896 109.6276 109.5869 109.962 -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 = -0.0001|-DE/DX = 0.0001|-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 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 18 18 7 7 7 32 32 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 1 1 5 5 6 6 19 19 4 4 20 20 5 5 22 22 6 6 23 23 9 9 24 24 11 11 11 17 17 17 11 11 16 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 7 7 18 18 18 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 5 10 29 30 31 3 15 7 11 7 11 8 12 8 12 13 20 13 20 1 10 1 10 15 22 15 22 10 19 10 19 14 23 14 23 8 21 8 21 7 21 7 21 14 24 14 24 16 17 16 17 13 25 13 25 12 25 12 25 26 27 28 26 27 28 2 3 2 -26.5343 158.1694 -171.2255 70.2744 -53.1465 0.0427 179.5894 3.4592 -175.8562 -174.7681 5.9165 -0.6109 -179.9999 177.6946 -1.6944 179.571 0.7619 1.2968 -177.5123 -179.0079 -4.1425 0.2906 175.1559 60.3636 -118.7836 -118.9204 61.9324 -1.6826 179.2893 177.6994 -1.3286 0.8165 -179.7149 -178.5603 0.9083 177.623 -2.1745 1.9663 -177.8313 1.0588 -179.154 -179.923 -0.1358 0.0075 -179.5842 178.8118 -0.7799 3.1597 -179.0946 -177.6706 0.0751 0.5195 179.8513 -178.939 0.3928 -0.9431 179.7214 178.6488 -0.6867 131.2839 -110.5852 9.8191 -46.3893 71.7417 -167.8541 178.9204 -1.5667 -3.1711 -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|-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 0 228.1586999999999 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.095651 0.000000 5.159205 2.232662 0.000000 3.753340 5.408198 5.311945 0.000000 2.493224 4.837076 4.379375 1.444250 0.000000 4.160787 6.760571 6.684097 1.419242 2.477691 0.000000 1.372235 5.835487 5.180452 2.428416 1.383298 2.807166 0.000000 3.560942 7.507828 7.222826 2.467329 2.846540 1.435604 2.423898 0.000000 4.994514 5.002857 5.213095 1.430810 2.512321 2.447599 3.751574 3.764489 0.000000 2.282683 7.129221 6.604030 2.831815 2.469271 2.431679 1.440594 1.362978 4.261730 0.000000 3.071142 3.569124 2.918391 2.501302 1.469860 3.805194 2.512099 4.315827 2.895584 3.837629 0.000000 5.586447 7.588384 7.726630 2.461956 3.782769 1.427529 4.234671 2.487995 2.806817 3.732773 4.962888 0.000000 6.184608 6.058169 6.468404 2.439234 3.766106 2.809573 4.867505 4.245170 1.374340 5.075249 4.269838 2.420352 0.000000 6.441078 7.295736 7.639661 2.831246 4.275374 2.433795 5.069600 3.744464 2.429354 4.865100 5.148345 1.374123 1.422052 0.000000 3.881880 2.375992 2.437662 3.295067 2.492165 4.613539 3.468534 5.205309 3.372373 4.762565 1.345337 5.655094 4.667753 5.680516 0.000000 4.357648 2.731592 3.665063 3.555404 3.043885 4.656762 3.862534 5.231965 3.641271 4.915565 2.520667 5.579576 4.738909 5.616810 1.488016 0.000000 4.936042 1.376202 1.212552 4.623694 3.824470 5.999042 4.754499 6.625713 4.458395 6.123967 2.425865 6.982673 5.688288 6.857755 1.486864 2.531605 0.000000 1.446360 5.303593 4.107757 4.434114 2.999033 5.186390 2.450631 4.848642 5.419048 3.661189 2.842852 6.599472 6.736664 7.255200 3.409258 4.124408 4.094151 0.000000 4.420332 8.559255 8.313624 3.445733 3.937434 2.179457 3.424908 1.090995 4.625059 2.137680 5.406517 2.699501 4.864045 4.068942 6.275636 6.211980 7.707353 5.784826 0.000000 5.178610 4.080471 4.339212 2.179313 2.735369 3.433025 4.106765 4.641632 1.089654 4.908451 2.520422 3.896459 2.140034 3.419309 2.764595 3.253420 3.596679 5.307212 5.580420 0.000000 2.404440 7.925955 7.290309 3.920529 3.427747 3.440217 2.172621 2.156868 5.350945 1.090038 4.683626 4.641088 6.148213 5.853960 5.577743 5.704804 6.886558 3.848191 2.510504 5.973807 0.000000 3.389033 3.917401 2.662704 3.131801 2.169557 4.391197 3.024074 4.866693 3.420553 4.339944 1.099147 5.515558 4.744807 5.660722 2.131119 3.513691 2.631244 2.972102 5.937799 2.951486 5.118518 0.000000 6.145121 8.627261 8.746500 3.439993 4.647271 2.172114 4.856429 2.697476 3.896289 4.055532 5.926235 1.089522 3.416530 2.145784 6.646043 6.501370 8.009889 7.292122 2.449032 4.985941 4.787295 6.470473 0.000000 7.125471 6.141872 6.728799 3.432204 4.654366 3.899147 5.846551 5.334741 2.144895 6.144537 4.909468 3.396002 1.089741 2.168556 5.140758 5.213470 5.953950 7.550914 5.932727 2.475898 7.223087 5.310404 4.303575 0.000000 7.507383 8.153009 8.603089 3.919010 5.363217 3.428540 6.135160 4.633200 3.402764 5.837849 6.203136 2.147904 2.170199 1.088012 6.681725 6.555970 7.808035 8.342411 4.775339 4.301564 6.780751 6.690575 2.491431 2.475685 0.000000 4.322599 3.084511 3.943748 4.366724 3.639017 5.345043 4.129575 5.681071 4.658734 5.172289 3.156567 6.359366 5.763874 6.539013 2.148380 1.099543 2.931715 3.960906 6.623755 4.324692 5.795320 4.099950 7.203655 6.283139 7.486351 0.000000 5.450443 2.376242 3.938273 4.188550 3.938239 5.300376 4.890153 6.052228 3.915634 5.889703 3.316500 6.017631 4.826962 5.822921 2.150869 1.102610 2.727726 5.169614 6.997786 3.388204 6.725225 4.210440 6.966797 5.085984 6.656771 1.770566 0.000000 4.159397 3.753609 4.555526 2.881336 2.655953 3.780578 3.418328 4.362922 3.130166 4.222570 2.699364 4.651898 4.114900 4.792311 2.157607 1.100995 3.468344 4.301739 5.281495 3.076053 5.057444 3.788155 5.517377 4.725738 5.728193 1.773329 1.775789 0.000000 1.981950 6.141441 4.868283 5.447805 4.034809 6.072356 3.269032 5.542571 6.493860 4.246822 3.936937 7.498720 7.794788 8.243758 4.420625 5.039183 4.973753 1.098794 6.378453 6.405667 4.159385 3.994287 8.110297 8.631967 9.326657 4.703212 6.079470 5.231198 0.000000 2.096160 4.479794 3.625642 4.408458 3.013041 5.290504 2.773114 5.121744 5.247360 4.052791 2.611708 6.658607 6.579466 7.201750 2.740205 3.262832 3.411319 1.093457 6.097855 5.031242 4.365006 3.015175 7.415185 7.328028 8.281355 2.952366 4.282541 3.592883 1.805442 0.000000 2.097484 5.160257 3.604373 4.429214 3.031122 5.313358 2.788634 5.143998 5.264599 4.071654 2.602053 6.681718 6.597849 7.223171 3.367483 4.421047 3.832317 1.093476 6.120484 5.044741 4.380591 2.323737 7.439053 7.344310 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2.523070 0.000000 1.403887 5.986286 5.189752 2.463577 1.417394 2.853704 0.000000 3.642826 7.638240 7.210455 2.484797 2.882684 1.433993 2.455840 0.000000 5.054590 5.172766 5.131465 1.435967 2.533249 2.467252 3.795183 3.778400 0.000000 2.338750 7.250840 6.597026 2.842759 2.484606 2.448802 1.435294 1.386206 4.276369 0.000000 3.073457 3.645576 2.848938 2.549337 1.485299 3.876984 2.542048 4.366300 2.966624 3.857217 0.000000 5.673530 7.737270 7.684214 2.494130 3.829741 1.432112 4.285457 2.494783 2.828261 3.759272 5.042590 0.000000 6.271705 6.237777 6.399994 2.471083 3.813390 2.835689 4.932724 4.269354 1.398083 5.109898 4.363970 2.439120 0.000000 6.542475 7.459998 7.586859 2.874922 4.334225 2.462026 5.140954 3.773420 2.456571 4.910108 5.245599 1.396469 1.428368 0.000000 4.110365 2.405018 2.464695 3.258950 2.553672 4.618208 3.646132 5.265769 3.269396 4.880594 1.374469 5.613876 4.560288 5.600087 0.000000 4.812834 2.752933 3.781929 3.410942 3.139600 4.556094 4.178023 5.285872 3.315569 5.134114 2.568530 5.354501 4.346434 5.275570 1.511401 0.000000 5.043530 1.406551 1.259461 4.625807 3.854133 6.032394 4.853296 6.676969 4.444717 6.191287 2.423402 6.996449 5.678400 6.858560 1.492123 2.586689 0.000000 1.468054 5.698394 4.281136 4.539195 3.108525 5.291373 2.516921 4.927089 5.539028 3.704753 2.964806 6.704979 6.871608 7.386424 3.942077 4.989459 4.456841 0.000000 4.495347 8.688509 8.306226 3.476578 3.978582 2.189223 3.450897 1.096004 4.653511 2.157130 5.461759 2.720926 4.902438 4.112708 6.333964 6.253609 7.759937 5.846080 0.000000 5.238025 4.291488 4.250406 2.188039 2.757476 3.461212 4.157233 4.664964 1.094069 4.929887 2.598941 3.921985 2.158466 3.444324 2.656992 2.937943 3.589715 5.440854 5.615816 0.000000 2.456199 8.048051 7.307529 3.935479 3.447396 3.454931 2.163474 2.173911 5.369500 1.093773 4.702327 4.664246 6.184358 5.897810 5.732848 6.006801 6.975817 3.868868 2.518294 6.000642 0.000000 3.194379 3.896163 2.401710 3.344633 2.226629 4.624698 2.984981 5.012033 3.709144 4.360740 1.098164 5.803283 5.084406 6.000786 2.093611 3.514831 2.507566 2.630210 6.096382 3.225947 5.094667 0.000000 6.238795 8.775079 8.715514 3.478732 4.700840 2.180499 4.908958 2.708229 3.924855 4.088836 6.009049 1.096692 3.440385 2.169107 6.622669 6.311586 8.033209 7.391334 2.471964 5.018534 4.814658 6.753324 0.000000 7.204000 6.318224 6.634247 3.459552 4.692676 3.931291 5.907842 5.364790 2.161369 6.179992 4.992570 3.428796 1.095711 2.188145 4.996174 4.752216 5.917321 7.678327 5.980697 2.479471 7.260834 5.646260 4.343770 0.000000 7.613941 8.328780 8.558678 3.970065 5.429407 3.457344 6.210421 4.661323 3.444120 5.884959 6.311448 2.169088 2.192101 1.095213 6.598452 6.186549 7.813655 8.477131 4.816305 4.341253 6.824880 7.055251 2.509104 2.518011 0.000000 5.255700 2.555401 4.000202 4.435024 4.008229 5.502700 4.851968 6.093913 4.415080 5.822729 3.336016 6.322935 5.400319 6.285765 2.161640 1.103586 2.788490 5.339708 7.028772 4.013594 6.585333 4.169934 7.227661 5.760263 7.164309 0.000000 5.760176 2.862322 4.180925 3.681764 3.778495 4.814054 4.976348 5.773669 3.147860 5.841788 3.237906 5.349845 3.929229 4.988417 2.172344 1.106130 2.976550 5.935070 6.699613 2.667101 6.792755 4.127930 6.341850 4.106446 5.783728 1.770828 0.000000 4.391748 3.835082 4.605665 2.839936 2.726165 3.748392 3.605052 4.390509 3.053950 4.335206 2.714712 4.567485 4.011796 4.683344 2.165044 1.101194 3.505502 4.888523 5.297811 3.057744 5.203504 3.790032 5.444495 4.614726 5.613924 1.798608 1.787097 0.000000 2.042097 6.493739 5.052798 5.563377 4.149519 6.195413 3.355511 5.649735 6.618876 4.326570 4.041081 7.621791 7.937377 8.388215 4.923019 5.914278 5.318235 1.100722 6.468462 6.539467 4.223855 3.669113 8.230274 8.765099 9.474108 6.138583 6.907239 5.798083 0.000000 2.141299 4.703685 3.424140 4.572087 3.120284 5.528736 2.926731 5.373684 5.390229 4.262926 2.531460 6.908628 6.771373 7.442708 3.192247 4.267190 3.537279 1.104180 6.362323 5.128608 4.577773 2.256183 7.689835 7.489761 8.536417 4.486498 5.236575 4.349646 1.802031 0.000000 2.133383 5.895300 4.163783 4.512598 3.185111 5.317057 2.804728 5.074170 5.397599 3.972831 2.988258 6.671778 6.706349 7.272327 4.136252 5.365049 4.543126 1.105735 6.005223 5.249795 4.232264 2.345106 7.389613 7.463496 8.345205 5.860483 6.186021 5.337518 1.802852 1.809837 0.000000 6.869048 0.995235 2.371956 6.411985 5.767913 7.807730 6.761882 8.524934 6.010966 8.078977 4.375183 8.646531 7.066900 8.335271 3.259448 3.746556 1.963259 6.186458 9.589749 5.064667 8.845400 4.420468 9.697121 7.077854 9.190888 3.491602 3.815502 4.823893 6.906915 5.167647 6.320754 0.000000 0.5661753 0.3212558 0.2227822 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= 204 205 205 205 205 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 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= 8480 LenP2D= 28079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.28D-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= 203 203 203 203 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.290193929087 -804.327371237416 -0.037177308329 -804.508403997881 -0.181032760465 -803.767894672205 0.740509325677 -804.530389702475 -0.762495030270 -804.605655612956 -0.075265910481 -804.607138875226 -0.001483262270 -804.607258540623 -0.000119665397 -804.607325516758 -0.000066976135 -804.607329923650 -0.000004406892 -804.607368480580 -0.000038556930 -804.607368545075 -0.000000064495 -804.607368657028 -0.000000111953 -804.607368753615 -0.000000096587 -804.607368765223 -0.000000011608 -804.607368766200 -0.000000000977 -804.607368766245 -0.000000000045 -804.607368766272 -0.000000000027 -804.607368766 18 8.016269273614e+02 -4.399673321606e+03 1.532166198565e+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. 1.91872211e-01 2.35687991e-01 4.47652829e-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 8 8 6 6 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 0.004679769 -0.010215214 -0.000185835 0.006803798 0.021360994 0.023719574 0.023625362 -0.028989379 -0.060591551 0.009686898 0.002726474 -0.002874700 -0.004137219 0.009250244 0.002541124 -0.016279123 -0.005762897 0.004057020 -0.022823749 -0.014537020 0.005781895 -0.014053320 0.011286243 0.002259466 0.012886080 -0.008410037 -0.002035055 0.009171654 -0.001874285 -0.002099390 -0.003421143 -0.006971106 -0.017486043 -0.002402724 -0.014382837 0.001876921 -0.010115551 0.012602493 0.000955367 -0.000962640 0.016219002 -0.001211674 0.014240534 0.009492122 0.001652516 -0.010224855 0.005620476 0.013643861 -0.019862213 0.014130998 0.032894323 0.001865319 -0.014627292 0.001457169 -0.003313663 -0.001101454 0.000864518 0.002860855 0.001150119 -0.000980759 0.000714645 -0.002046318 0.000148755 0.006904750 0.003997940 0.000815245 -0.004302205 -0.001753199 0.001173533 0.001601355 0.003831980 -0.000761874 -0.004312743 0.002788299 0.000754905 0.003879617 -0.002777411 0.002749146 0.001703289 -0.000579239 -0.000695318 -0.001046948 -0.002050625 -0.000806441 0.007888318 0.000484045 -0.002159621 0.006390062 0.002453440 0.001059746 0.005710218 0.002597289 -0.004506929 -0.003354428 -0.003913841 -0.002009894 0.060591551 0.011297279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.623120484434 -804.623240038628 -0.000119554194 -804.623237477430 0.000002561198 -804.623241210919 -0.000003733489 -804.623231866743 0.000009344176 -804.623231298227 0.000000568516 -804.623232183485 -0.000000885258 -804.623232206466 -0.000000022982 -804.623232243128 -0.000000036662 -804.623232245555 -0.000000002427 -804.623232245625 -0.000000000070 -804.623232245666 -0.000000000041 -804.623232246 12 8.006703481306e+02 -4.363523098335e+03 1.514681975920e+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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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 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 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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 1.13231 0.85940 0.94272 0.89822 1.06151 1.14443 1.22781 0.22817 0.35643 0.41963 1.13237 0.85936 0.95435 0.89228 1.05205 1.18864 1.20119 0.27157 0.43875 0.43580 1.13253 0.85917 0.97501 0.85486 1.22076 1.10169 1.05312 0.39989 0.39332 0.26822 1.17437 0.81373 0.74993 0.49483 0.89811 0.91507 0.78140 -0.15500 -0.06771 0.19194 1.17427 0.81387 0.74126 0.44056 0.89332 0.89688 0.83139 -0.10625 -0.07299 0.24116 1.17433 0.81381 0.75288 0.45070 0.90603 0.92086 0.78680 -0.29988 -0.09284 0.17773 1.17447 0.81383 0.76947 0.38890 0.85530 0.84805 0.81611 -0.02323 0.02184 0.19171 1.17438 0.81397 0.75262 0.56729 0.93410 0.91668 0.76353 0.20483 0.08631 0.23966 1.17436 0.81396 0.75213 0.55271 0.93921 0.90672 0.77391 0.15961 0.05104 0.23839 1.17435 0.81403 0.75028 0.55833 0.89102 0.95200 0.78187 0.06700 0.15655 0.23435 1.17441 0.81385 0.75026 0.60950 0.89058 0.79743 0.90411 0.09462 0.19266 0.14118 1.17438 0.81398 0.75226 0.56078 0.92048 0.92391 0.76810 0.16251 0.11505 0.24856 1.17441 0.81412 0.75429 0.53423 0.90440 0.93864 0.76265 -0.01852 0.16292 0.23580 1.17440 0.81415 0.75283 0.53768 0.91341 0.92754 0.76823 0.07872 0.05525 0.23130 1.17442 0.81395 0.75580 0.41422 0.85662 0.83198 0.88520 0.00774 0.11731 -0.09166 1.17417 0.81428 0.72212 0.73356 0.94238 0.92532 0.86993 0.20629 0.21399 0.16153 1.17466 0.81387 0.80528 0.25994 0.88403 0.74647 0.80290 0.15525 0.15228 0.11676 1.17436 0.81429 0.74920 0.68976 0.76282 0.98255 0.88692 0.09225 0.21842 0.15628 0.51527 0.24248 0.51580 0.23182 0.51112 0.23240 0.51010 0.22247 0.51613 0.24301 0.51624 0.25512 0.51598 0.25432 0.50662 0.24801 0.50604 0.25615 0.50899 0.24682 0.51293 0.24663 0.51181 0.23565 0.51274 0.26489 0.47362 0.14659 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 O O C C 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 -0.270624 -0.426363 -0.258567 0.203323 0.146526 0.409581 0.143539 -0.453364 -0.362031 -0.379784 -0.368608 -0.440027 -0.262921 -0.253503 0.234440 -0.763578 0.088558 -0.526850 0.242250 0.252376 0.256485 0.267421 0.240866 0.228637 0.229706 0.245366 0.237806 0.244187 0.240446 0.252546 0.222366 0.379794 0.00000 -1.46177098e-01 1.27183242e-01 2.21887344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3715 0.3233 0.5640 0.7487 -93.7255 -96.6486 -110.4146 0.2373 1.2102 2.3448 6.5374 3.6143 -10.1517 0.2373 1.2102 2.3448 2.4892 43.4924 4.4324 11.1188 26.5422 37.1677 0.0475 1.0930 -14.6768 7.6601 -3258.0646 -2022.0493 -422.1709 167.0972 149.9231 -52.8029 -91.1760 119.4434 -96.0636 -819.4262 -800.8481 -436.8513 -39.8144 -12.7297 -10.1404 0 -804.6232322 9.551E-9 1.401E-5 4.8604175,2.6871114,-7.5475289,0.1764023,0.8997679,1.7432917 C01 [X(C15H14O3)] -0.1461771 0.1271832 0.2218873 @ -0.000027717 0.000028672 -0.000014276 -0.000004705 -0.000015652 -0.000037950 0.000004325 -0.000010654 -0.000027454 0.000013297 -0.000007565 -0.000005689 -0.000031719 -0.000004732 0.000007606 -0.000008423 0.000000736 0.000004869 0.000059125 -0.000037782 0.000010382 0.000008647 0.000001116 0.000008120 -0.000009079 0.000005136 -0.000003344 -0.000002780 0.000000446 0.000007737 0.000015003 0.000027349 -0.000005442 0.000004263 -0.000000233 0.000001883 0.000006635 -0.000004199 -0.000003324 -0.000003832 -0.000002135 0.000002481 0.000010053 0.000005829 -0.000018452 0.000002887 -0.000010822 0.000002444 -0.000008825 0.000026149 0.000056311 0.000000660 -0.000017129 0.000024890 0.000001884 -0.000003799 0.000008064 -0.000000074 -0.000001260 -0.000003793 -0.000003461 0.000000208 0.000008747 -0.000002919 0.000011418 -0.000006199 -0.000000194 -0.000000486 0.000005169 -0.000002303 -0.000001322 -0.000002351 -0.000001798 -0.000001981 -0.000000997 0.000001179 0.000007326 -0.000004636 -0.000003476 0.000005994 -0.000009418 0.000003038 0.000006933 0.000000046 -0.000003908 0.000000276 0.000004846 -0.000005336 -0.000010587 -0.000004686 -0.000010288 -0.000002715 0.000000872 -0.000000159 0.000005465 -0.000006453 228.1586999999999 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000219378 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5628.inp" -scrdir="/scratch/" chk=000219378-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 000219378 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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| 0.000126 0.000041 0.039561 0.010272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.184641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.5475954421 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 0 228.1586999999999 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206830 0.000000 5.179860 2.320307 0.000000 3.809643 5.540637 5.245788 0.000000 2.533315 4.955576 4.328282 1.459405 0.000000 4.242924 6.907883 6.655345 1.448999 2.523070 0.000000 1.403887 5.986285 5.189751 2.463577 1.417393 2.853704 0.000000 3.642826 7.638241 7.210455 2.484798 2.882684 1.433994 2.455840 0.000000 5.054590 5.172766 5.131465 1.435967 2.533249 2.467252 3.795183 3.778401 0.000000 2.338750 7.250840 6.597025 2.842759 2.484606 2.448803 1.435294 1.386206 4.276370 0.000000 3.073457 3.645576 2.848938 2.549337 1.485298 3.876984 2.542047 4.366300 2.966623 3.857217 0.000000 5.673530 7.737270 7.684213 2.494129 3.829741 1.432112 4.285457 2.494783 2.828261 3.759273 5.042589 0.000000 6.271705 6.237777 6.399994 2.471083 3.813391 2.835689 4.932724 4.269354 1.398084 5.109898 4.363969 2.439119 0.000000 6.542475 7.459997 7.586858 2.874921 4.334225 2.462026 5.140954 3.773420 2.456571 4.910108 5.245598 1.396468 1.428367 0.000000 4.110364 2.405018 2.464695 3.258950 2.553671 4.618208 3.646132 5.265769 3.269396 4.880594 1.374469 5.613875 4.560289 5.600086 0.000000 4.812834 2.752932 3.781928 3.410942 3.139600 4.556095 4.178023 5.285873 3.315569 5.134115 2.568530 5.354501 4.346434 5.275569 1.511401 0.000000 5.043529 1.406551 1.259461 4.625807 3.854133 6.032395 4.853295 6.676969 4.444717 6.191287 2.423402 6.996449 5.678400 6.858560 1.492123 2.586688 0.000000 1.468054 5.698393 4.281136 4.539194 3.108525 5.291373 2.516920 4.927089 5.539027 3.704753 2.964806 6.704978 6.871608 7.386423 3.942076 4.989459 4.456841 0.000000 4.495347 8.688509 8.306226 3.476578 3.978581 2.189223 3.450897 1.096003 4.653511 2.157130 5.461759 2.720926 4.902438 4.112708 6.333964 6.253610 7.759937 5.846079 0.000000 5.238025 4.291488 4.250406 2.188039 2.757477 3.461212 4.157233 4.664965 1.094069 4.929887 2.598940 3.921984 2.158466 3.444323 2.656992 2.937942 3.589715 5.440854 5.615816 0.000000 2.456199 8.048052 7.307529 3.935479 3.447396 3.454931 2.163474 2.173911 5.369501 1.093773 4.702327 4.664246 6.184358 5.897809 5.732848 6.006801 6.975817 3.868867 2.518293 6.000643 0.000000 3.194379 3.896163 2.401710 3.344633 2.226630 4.624698 2.984981 5.012034 3.709145 4.360740 1.098165 5.803283 5.084407 6.000786 2.093611 3.514831 2.507566 2.630210 6.096382 3.225947 5.094668 0.000000 6.238795 8.775080 8.715514 3.478732 4.700840 2.180499 4.908958 2.708228 3.924855 4.088836 6.009049 1.096693 3.440385 2.169108 6.622670 6.311587 8.033210 7.391334 2.471964 5.018534 4.814658 6.753324 0.000000 7.204000 6.318224 6.634247 3.459552 4.692676 3.931290 5.907841 5.364790 2.161369 6.179992 4.992570 3.428795 1.095712 2.188145 4.996174 4.752215 5.917321 7.678326 5.980697 2.479470 7.260834 5.646260 4.343771 0.000000 7.613940 8.328779 8.558678 3.970064 5.429407 3.457343 6.210420 4.661323 3.444120 5.884959 6.311447 2.169088 2.192100 1.095213 6.598452 6.186548 7.813654 8.477130 4.816305 4.341253 6.824881 7.055251 2.509104 2.518011 0.000000 5.255699 2.555402 4.000202 4.435024 4.008228 5.502699 4.851967 6.093913 4.415080 5.822728 3.336015 6.322934 5.400319 6.285764 2.161639 1.103585 2.788489 5.339707 7.028772 4.013593 6.585333 4.169934 7.227661 5.760262 7.164309 0.000000 5.760176 2.862322 4.180924 3.681764 3.778495 4.814055 4.976348 5.773670 3.147860 5.841788 3.237905 5.349844 3.929229 4.988417 2.172344 1.106129 2.976550 5.935069 6.699613 2.667101 6.792755 4.127931 6.341850 4.106446 5.783728 1.770827 0.000000 4.391747 3.835082 4.605664 2.839936 2.726165 3.748392 3.605052 4.390509 3.053950 4.335206 2.714711 4.567484 4.011797 4.683343 2.165043 1.101194 3.505502 4.888522 5.297811 3.057743 5.203504 3.790032 5.444495 4.614726 5.613924 1.798607 1.787097 0.000000 2.042096 6.493739 5.052798 5.563377 4.149518 6.195413 3.355511 5.649735 6.618876 4.326569 4.041081 7.621791 7.937377 8.388215 4.923018 5.914278 5.318235 1.100722 6.468462 6.539466 4.223855 3.669113 8.230274 8.765099 9.474107 6.138582 6.907239 5.798082 0.000000 2.141299 4.703685 3.424140 4.572088 3.120284 5.528737 2.926732 5.373685 5.390230 4.262926 2.531461 6.908628 6.771373 7.442708 3.192247 4.267191 3.537279 1.104180 6.362323 5.128608 4.577774 2.256183 7.689836 7.489761 8.536417 4.486498 5.236575 4.349647 1.802031 0.000000 2.133383 5.895301 4.163783 4.512598 3.185111 5.317058 2.804729 5.074171 5.397599 3.972831 2.988258 6.671778 6.706350 7.272327 4.136252 5.365050 4.543126 1.105735 6.005223 5.249795 4.232264 2.345106 7.389613 7.463496 8.345206 5.860483 6.186022 5.337518 1.802852 1.809837 0.000000 6.869048 0.995235 2.371956 6.411985 5.767913 7.807731 6.761881 8.524935 6.010966 8.078977 4.375183 8.646531 7.066900 8.335270 3.259449 3.746555 1.963259 6.186458 9.589749 5.064666 8.845400 4.420468 9.697122 7.077854 9.190888 3.491602 3.815502 4.823893 6.906915 5.167647 6.320754 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:16,18,14,13,12,9,8,10,11,15,6,4,5,7,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s4;s7s8;s5;s6;s9;s12s13;s11;s15;s2s3s15;s1;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5661754 0.3212558 0.2227822 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= 8480 LenP2D= 28079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.28D-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= 203 203 203 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.319540433915 -804.317772988903 0.001767445011 -804.495617935727 -0.177844946824 -803.901720269903 0.593897665824 -804.571185073029 -0.669464803126 -804.620453794971 -0.049268721942 -804.623068556244 -0.002614761273 -804.623174465842 -0.000105909598 -804.623213354871 -0.000038889029 -804.623220512833 -0.000007157962 -804.623262962031 -0.000042449198 -804.623262654915 0.000000307116 -804.623263242927 -0.000000588013 -804.623263367531 -0.000000124604 -804.623263397119 -0.000000029587 -804.623263398426 -0.000000001308 -804.623263398538 -0.000000000112 -804.623263398540 -0.000000000002 -804.623263398564 -0.000000000024 -804.623263399 19 8.006700741213e+02 -4.363522397101e+03 1.514681464139e+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=240811775. 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= 6.57D+02 1.44D+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= 1.65D+02 2.33D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 8.72D-01 7.91D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 3.49D-04 1.33D-03. 72 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 6.35D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 6.19D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.88D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.078 -5.644 216.283 7.168 4.133 99.312 450.192 -2.257 481.352 26.337 15.044 182.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2304.100S 2017-11-28T03:30:50.000+01:00 -18.81081 -18.79625 -18.76316 -10.03577 -9.97566 -9.95145 -9.93467 -9.92785 -9.92717 -9.92647 -9.91905 -9.91383 -9.91043 -9.90888 -9.90871 -9.90746 -9.90531 -9.89226 -1.01427 -0.96974 -0.93209 -0.80138 -0.75871 -0.74699 -0.70688 -0.68680 -0.66482 -0.64617 -0.62186 -0.60156 -0.56807 -0.55066 -0.54384 -0.49879 -0.47757 -0.46955 -0.45067 -0.44536 -0.41700 -0.41694 -0.41340 -0.40340 -0.40184 -0.39589 -0.38691 -0.37881 -0.36792 -0.36530 -0.35662 -0.34834 -0.34053 -0.33740 -0.32469 -0.31808 -0.31231 -0.29561 -0.28372 -0.27666 -0.26535 -0.25777 -0.23544 -0.23360 -0.21128 -0.18848 -0.09584 -0.06839 -0.04285 -0.01392 0.02116 0.03700 0.04284 0.04787 0.08653 0.09703 0.10434 0.11118 0.12220 0.12420 0.12806 0.13315 0.13585 0.14985 0.15384 0.16111 0.16876 0.17237 0.17899 0.18460 0.18620 0.19095 0.20442 0.21355 0.22317 0.22738 0.24104 0.24559 0.25177 0.25778 0.25897 0.26513 0.27441 0.28297 0.28953 0.29330 0.30307 0.30677 0.31756 0.33058 0.33605 0.34321 0.34601 0.35518 0.36287 0.36517 0.37306 0.38257 0.38531 0.39582 0.39948 0.40331 0.41060 0.41818 0.42318 0.42898 0.43231 0.43949 0.44857 0.45653 0.46782 0.47979 0.48454 0.49943 0.51303 0.54490 0.54863 0.55952 0.57903 0.58947 0.59212 0.60339 0.60845 0.61507 0.63059 0.64223 0.65707 0.68088 0.70409 0.72393 0.74149 0.75615 0.76973 0.77771 0.79318 0.80900 0.81449 0.82866 0.84922 0.85126 0.86758 0.91204 0.92445 0.94078 0.95665 0.98177 0.98894 1.00135 1.00515 1.02862 1.04881 1.06691 1.08345 1.09521 1.10782 1.11204 1.13288 1.14740 1.18021 1.20050 1.20446 1.21905 1.24107 1.25449 1.33169 1.34226 1.38722 1.43570 1.48825 1.58925 1.72421 1.75849 22.26741 22.42790 22.46933 22.51045 22.55012 22.56976 22.59145 22.60393 22.63479 22.67983 22.69448 22.73094 22.73589 22.76748 22.79312 41.46297 41.54284 41.54924 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 O O C C 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 -0.270587 -0.426355 -0.258544 0.203238 0.146646 0.409698 0.143314 -0.453396 -0.361921 -0.379790 -0.368507 -0.440047 -0.262979 -0.253533 0.234300 -0.763556 0.088522 -0.526755 0.242251 0.252335 0.256481 0.267408 0.240860 0.228668 0.229721 0.245380 0.237832 0.244229 0.240454 0.252521 0.222316 0.379795 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 O O C C C C C C C C C C C C C C C -0.270587 -0.046559 -0.258544 0.203238 0.146646 0.409698 0.143314 -0.211145 -0.109586 -0.123309 -0.101099 -0.199187 -0.034312 -0.023812 0.234300 -0.036114 0.088522 0.188537 0.00000 1.56294696e-01 -1.56104651e-01 1.94886023e-01 2.42077865e+02 -5.64436035e+00 2.16282596e+02 7.16827778e+00 4.13345175e+00 9.93121183e+01 -1.3291 -0.0007 -0.0006 -0.0006 3.3262 8.8833 43.3831 44.5341 55.5080 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 43.3424 44.5079 55.5057 71.8014 84.8473 114.4328 163.4709 166.0338 179.2111 224.3909 233.9382 259.6755 303.0054 315.8075 337.9457 347.0537 411.8912 420.8990 446.4397 489.4883 499.7923 528.6541 535.4299 541.8314 581.4348 608.7660 620.7859 658.8466 690.9590 705.1933 728.1857 762.4289 773.2127 800.6441 833.2034 857.4882 883.8963 892.7740 931.9956 959.4857 978.1331 982.9805 993.2204 1005.7758 1028.8004 1039.8465 1047.3123 1083.3623 1102.7482 1148.3062 1154.5090 1158.6038 1172.6199 1192.0239 1223.3928 1237.5325 1271.2244 1296.8577 1336.4111 1365.9181 1396.5102 1404.1757 1408.7544 1425.5596 1434.8763 1457.8463 1459.8193 1464.0218 1467.6620 1471.3051 1512.7010 1564.4241 1601.7444 1605.3411 1625.0454 1643.9042 2976.1092 2991.0742 3071.1923 3076.4011 3109.3983 3112.8752 3118.3011 3121.8429 3132.8151 3134.3982 3153.0347 3166.3121 3172.3357 3521.7679 5.7814 3.7818 5.7123 3.9676 4.2405 4.9256 3.2176 1.4350 2.7780 2.6811 3.7241 1.3584 4.0225 2.9332 4.8306 4.4359 3.4967 5.1613 3.3704 5.0466 5.5485 4.8124 3.7153 3.3706 4.2569 1.2865 4.0219 4.1025 5.3427 4.3589 5.6270 1.3515 3.3961 3.4503 1.4635 4.7890 1.7815 3.1852 1.8369 1.3378 1.4011 2.5529 1.3289 3.5999 2.4833 2.2854 1.4944 2.4559 1.2512 1.3839 1.3633 1.5954 1.1693 1.5836 2.6352 2.3493 1.6503 2.2156 4.4706 1.8610 2.2405 1.3472 4.0953 3.0073 1.6515 1.5000 1.1018 1.1749 1.0554 1.0646 3.7538 7.7089 7.5114 6.3712 6.5419 7.8217 1.0312 1.0384 1.0947 1.1042 1.0893 1.0999 1.0995 1.0863 1.0892 1.0889 1.0941 1.0992 1.0960 1.0640 0.0064 0.0044 0.0104 0.0121 0.0180 0.0380 0.0507 0.0233 0.0526 0.0795 0.1201 0.0540 0.2176 0.1724 0.3250 0.3148 0.3495 0.5387 0.3958 0.7124 0.8166 0.7924 0.6275 0.5830 0.8479 0.2809 0.9132 1.0492 1.5028 1.2772 1.7580 0.4629 1.1963 1.3031 0.5986 2.0747 0.8200 1.4958 0.9401 0.7256 0.7898 1.4534 0.7724 2.1456 1.5486 1.4560 0.9658 1.6983 0.8965 1.0752 1.0706 1.2618 0.9473 1.3257 2.3238 2.1199 1.5713 2.1954 4.7043 2.0457 2.5744 1.5650 4.7886 3.6008 2.0033 1.8783 1.3835 1.4837 1.3395 1.3578 5.0609 11.1161 11.3543 9.6740 10.1785 12.4539 5.3813 5.4737 6.0837 6.1574 6.2051 6.2797 6.2991 6.2379 6.2983 6.3029 6.4089 6.4931 6.4983 7.7750 2.1862 1.2923 0.2044 3.2401 2.1542 1.9382 1.6847 0.8945 2.2747 1.7745 5.6640 1.2013 2.1622 5.2571 1.3982 1.6252 8.0798 3.1271 25.1456 15.3954 12.0381 7.4167 11.5984 11.3964 21.6816 98.4623 1.1981 2.5958 3.6292 50.9060 10.8495 41.1997 2.8953 3.6401 77.6271 0.6550 6.0421 5.4660 36.6623 1.6069 2.3633 9.2731 0.1220 71.1393 358.9586 91.8524 3.7710 39.4630 0.6418 9.0214 18.9891 53.7896 14.5678 8.1547 127.1751 30.7676 4.5449 78.2656 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