Gaussian 09 GINC-KIMIK2028 CBGUSER 000216217 EM64L-G09RevD.01 22-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 208.12599999999992 0 1 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18953.inp" -scrdir="/scratch/" chk=000216217.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 000216217 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 16 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 1 1 15.9949146 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 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 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 6 27 11 31 16 32 16 6 7 17 18 8 19 9 20 21 10 11 12 22 23 13 16 14 24 25 26 15 28 15 29 30 1.4306 0.986 1.3808 0.9891 1.3786 0.9983 1.2089 1.5379 1.5309 1.1088 1.1086 1.5201 1.1189 1.5343 1.1076 1.1099 1.3984 1.4174 1.5271 1.1075 1.1078 1.4097 1.489 1.3975 1.096 1.0956 1.0959 1.3925 1.093 1.399 1.0869 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 6 11 16 6 6 6 7 7 17 1 1 1 5 5 8 5 5 5 9 9 20 6 6 10 7 7 7 12 12 22 8 8 13 2 2 8 9 9 9 24 24 25 10 10 15 11 11 15 13 13 14 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 31 32 7 17 18 17 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 11 11 12 22 23 22 23 23 13 16 16 8 14 14 24 25 26 25 26 26 15 28 28 15 29 29 14 30 30 4 10 10 111.243 112.0125 112.0321 111.8847 108.1182 110.0285 110.5548 110.4141 105.6292 109.9348 109.7698 101.5614 111.8987 111.2989 111.8972 111.4902 109.8902 109.9693 110.0135 110.0974 105.1942 123.4443 120.045 116.5086 111.6288 109.9139 109.893 109.726 109.6885 105.8257 121.3497 123.7382 114.8913 115.5804 121.2933 123.1262 111.5829 111.1938 111.6224 107.4276 107.3294 107.4563 120.3652 119.4086 120.2211 118.5561 121.0097 120.434 120.0882 120.1374 119.7731 119.0038 112.5581 128.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 27 27 27 31 31 32 32 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 1 1 5 5 19 19 5 5 5 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 16 16 8 8 13 13 2 2 8 8 10 10 28 28 11 11 29 29 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 11 11 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 5 8 19 8 14 4 10 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 12 22 23 12 22 23 12 22 23 13 16 13 16 2 14 2 14 24 25 26 24 25 26 24 25 26 15 28 15 28 3 4 3 4 15 29 15 29 14 30 14 30 13 30 13 30 -60.1247 63.3759 -178.0669 177.8602 -2.2197 0.8316 179.0276 -171.8861 65.8669 -60.157 -49.9115 -172.1584 61.8176 64.9856 -57.2614 176.7146 172.3101 -65.4415 49.9 51.7436 173.992 -70.6665 -64.7801 57.4683 172.8098 123.4255 -56.019 -114.2333 66.3222 11.463 -167.9815 179.0669 57.0736 -59.0017 56.8896 -65.1038 178.8209 -58.5967 179.41 63.3347 -179.9584 -1.6992 -0.4957 177.7635 0.2605 -179.6579 -179.2215 0.86 60.0071 179.9302 -60.0837 -177.8913 -57.9683 62.0179 -62.042 57.881 177.8672 -0.1838 178.9905 -178.588 0.5863 39.1186 -142.895 -142.5203 35.4661 179.565 -0.2604 -0.5211 179.6535 0.5489 -179.8441 -178.6186 0.9884 -0.2042 -179.8127 179.6222 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 8256 NPrTT= 42000 LenC2= 7646 LenP2D= 25360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00282 0.00303 0.00332 0.00408 0.01194 0.01328 0.01522 0.01877 0.01948 0.01977 0.02021 0.02049 0.02112 0.02125 0.02138 0.02660 0.03270 0.03492 0.03529 0.03985 0.04767 0.04799 0.04819 0.05452 0.05479 0.05561 0.05974 0.06348 0.08289 0.08379 0.08459 0.08727 0.12167 0.12235 0.12398 0.15190 0.15936 0.15998 0.16000 0.16000 0.16004 0.16011 0.16065 0.16442 0.18647 0.20843 0.21831 0.22116 0.22286 0.23467 0.24097 0.24368 0.24973 0.25060 0.25234 0.28613 0.29053 0.29255 0.29581 0.30087 0.31754 0.32361 0.32753 0.32805 0.32836 0.32852 0.32869 0.32952 0.33361 0.34133 0.34169 0.34204 0.34494 0.34751 0.35089 0.36745 0.39841 0.42873 0.44322 0.45555 0.46327 0.46849 0.47496 0.48256 0.49367 0.49832 0.50209 0.61792 0.91202 RFO step: Lambda=-6.70625234D-08. 1 2 3 0.00123734 0.00000111 0.00000000 0.00000069 0.00000005 0.00000005 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 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 A54 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 D73 D74 D75 D76 D77 2.79111 1.88037 2.68024 1.86780 2.65040 1.88278 2.37516 2.93584 2.92108 2.09370 2.09271 2.90573 2.07089 2.92179 2.09644 2.09320 2.70402 2.69662 2.91786 2.09682 2.09625 2.69580 2.83360 2.66206 2.09091 2.08961 2.09111 2.65104 2.06628 2.66650 2.07537 2.06785 1.86612 1.93840 1.88173 2.00628 1.85403 1.90586 1.91297 1.91174 1.86745 1.93469 1.92561 1.81256 1.97287 1.90244 1.90858 1.96115 1.91781 1.91438 1.90143 1.91206 1.85389 2.19724 2.05945 2.02579 1.97022 1.90645 1.90589 1.91177 1.91213 1.85373 2.11029 2.20480 1.96800 2.03683 2.09585 2.15046 1.93710 1.94706 1.93704 1.88110 1.87708 1.88164 2.11172 2.05804 2.11341 2.08464 2.09779 2.10074 2.08335 2.10315 2.09667 2.09045 2.02437 2.16809 -1.09627 1.10269 -3.13693 3.10969 -0.02205 0.02835 -3.13718 -3.05543 1.05540 -1.07082 -0.93679 -3.10914 1.04783 1.07156 -1.10079 3.05618 3.08654 -1.07653 0.95528 1.00030 3.12041 -1.13096 -1.04358 1.07653 3.10834 2.17620 -0.92337 -1.92969 1.25392 0.19307 -2.90650 3.13283 1.00144 -1.01891 1.00339 -1.12800 3.13483 -1.01778 3.13401 1.11366 -3.10361 0.02163 -0.00333 3.12192 -0.01397 3.11743 -3.11767 0.01374 1.04736 -3.13773 -1.03898 -3.10742 -1.00933 1.08942 -1.08057 1.01752 3.11627 -0.00938 3.12582 -3.13668 -0.00149 0.24981 -2.91691 -2.90699 0.20947 3.11972 -0.01538 -0.01135 3.13674 0.01209 -3.13571 -3.12290 0.01249 -0.00200 -3.13741 3.13309 -0.00232 -0.00008 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00001 -0.00006 0.00001 -0.00008 -0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00010 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00013 0.00004 0.00002 -0.00002 -0.00001 0.00008 0.00000 0.00000 -0.00005 0.00006 0.00006 0.00002 -0.00009 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00002 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0.00039 0.00043 0.00019 0.00044 0.00034 0.00010 0.00035 0.00031 0.00007 0.00032 -0.00123 -0.00122 -0.00112 -0.00107 -0.00107 -0.00096 -0.00106 -0.00106 -0.00096 0.00098 0.00025 0.00110 0.00037 0.00078 0.00006 -0.00077 -0.00079 -0.00078 -0.00081 -0.00083 -0.00082 -0.00079 -0.00081 -0.00080 -0.00081 -0.00140 -0.00010 -0.00069 0.00045 0.00081 -0.00021 0.00016 -0.00013 -0.00010 -0.00011 -0.00011 -0.00008 -0.00010 -0.00007 -0.00004 -0.00005 -0.00009 0.00000 0.00042 0.00051 -0.00135 -0.00093 -0.00190 -0.00148 0.00036 0.00031 -0.00002 -0.00006 0.00024 0.00025 0.00015 0.00015 -0.00018 -0.00019 -0.00014 -0.00014 2.79076 1.88039 2.68018 1.86781 2.65028 1.88281 2.37509 2.93583 2.92103 2.09373 2.09270 2.90588 2.07085 2.92184 2.09644 2.09324 2.70391 2.69666 2.91784 2.09682 2.09624 2.69576 2.83375 2.66203 2.09088 2.08957 2.09110 2.65105 2.06626 2.66644 2.07536 2.06784 1.86612 1.93844 1.88183 2.00613 1.85396 1.90603 1.91301 1.91182 1.86738 1.93479 1.92593 1.81256 1.97251 1.90236 1.90862 1.96111 1.91786 1.91443 1.90142 1.91197 1.85392 2.19735 2.05938 2.02578 1.97024 1.90645 1.90582 1.91177 1.91214 1.85375 2.11031 2.20488 1.96788 2.03688 2.09580 2.15046 1.93711 1.94702 1.93701 1.88113 1.87708 1.88167 2.11172 2.05809 2.11336 2.08462 2.09778 2.10076 2.08335 2.10316 2.09666 2.09029 2.02463 2.16800 -1.09727 1.10154 -3.13788 3.11003 -0.02206 0.02834 -3.13679 -3.05500 1.05559 -1.07038 -0.93644 -3.10903 1.04818 1.07187 -1.10072 3.05649 3.08531 -1.07776 0.95416 0.99923 3.11934 -1.13192 -1.04465 1.07547 3.10739 2.17717 -0.92313 -1.92860 1.25429 0.19385 -2.90644 3.13206 1.00065 -1.01969 1.00258 -1.12883 3.13401 -1.01857 3.13320 1.11286 -3.10443 0.02023 -0.00343 3.12123 -0.01352 3.11825 -3.11787 0.01389 1.04723 -3.13783 -1.03909 -3.10753 -1.00941 1.08932 -1.08064 1.01748 3.11621 -0.00947 3.12582 -3.13626 -0.00098 0.24846 -2.91784 -2.90889 0.20799 3.12008 -0.01506 -0.01137 3.13667 0.01233 -3.13546 -3.12275 0.01264 -0.00219 -3.13760 3.13295 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.004399 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460911e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 6 27 11 31 16 32 16 6 7 17 18 8 19 9 20 21 10 11 12 22 23 13 16 14 24 25 26 15 28 15 29 30 1.477 0.995 1.4183 0.9884 1.4025 0.9963 1.2569 1.5536 1.5458 1.1079 1.1074 1.5376 1.0959 1.5461 1.1094 1.1077 1.4309 1.427 1.5441 1.1096 1.1093 1.4266 1.4995 1.4087 1.1065 1.1058 1.1066 1.4029 1.0934 1.411 1.0982 1.0943 -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 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 A54 6 11 16 6 6 6 7 7 17 1 1 1 5 5 8 5 5 5 9 9 20 6 6 10 7 7 7 12 12 22 8 8 13 2 2 8 9 9 9 24 24 25 10 10 15 11 11 15 13 13 14 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 31 32 7 17 18 17 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 11 11 12 22 23 22 23 23 13 16 16 8 14 14 24 25 26 25 26 26 15 28 28 15 29 29 14 30 30 4 10 10 106.9206 111.0619 107.8153 114.9516 106.2281 109.1977 109.6048 109.5349 106.997 110.8496 110.3291 103.8521 113.037 109.0016 109.3537 112.3654 109.8823 109.6857 108.9438 109.553 106.2204 125.8927 117.9977 116.0694 112.8853 109.2318 109.1996 109.5363 109.5568 106.2107 120.9108 126.3255 112.7579 116.702 120.0834 123.212 110.9874 111.5582 110.9843 107.7789 107.5485 107.8102 120.9928 117.9169 121.0892 119.4409 120.1945 120.3636 119.3672 120.5014 120.1305 119.774 115.9881 124.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 D73 D74 D75 D76 27 27 27 31 31 32 32 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 1 1 5 5 19 19 5 5 5 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 16 16 8 8 13 13 2 2 8 8 10 10 28 28 11 11 29 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 6 11 11 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 5 8 19 8 14 4 10 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 12 22 23 12 22 23 12 22 23 13 16 13 16 2 14 2 14 24 25 26 24 25 26 24 25 26 15 28 15 28 3 4 3 4 15 29 15 29 14 30 14 30 13 30 13 -62.8119 63.1794 -179.7328 178.1721 -1.2633 1.6241 -179.7473 -175.0634 60.4702 -61.3534 -53.6739 -178.1404 60.0361 61.396 -63.0704 175.106 176.8458 -61.6808 54.7337 57.3129 178.7863 -64.7992 -59.793 61.6804 178.0949 124.6869 -52.9055 -110.5633 71.8443 11.0621 -166.5302 179.498 57.3785 -58.3793 57.49 -64.6296 179.6126 -58.3146 179.5658 63.8081 -177.8239 1.2394 -0.1905 178.8728 -0.8003 178.6158 -178.629 0.787 60.0094 -179.7787 -59.5292 -178.0422 -57.8304 62.4191 -61.9123 58.2995 178.549 -0.5372 179.0964 -179.7188 -0.0852 14.3131 -167.1266 -166.5584 12.0019 178.7469 -0.8811 -0.6503 179.7217 0.693 -179.6627 -178.929 0.7154 -0.1148 -179.7605 179.5126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753132 0.000000 4.017072 5.154946 0.000000 5.022611 5.949730 2.231163 0.000000 2.431476 3.005820 3.486692 5.273433 0.000000 1.430637 2.775584 2.816744 4.157145 1.537878 0.000000 3.788160 4.050056 3.072113 5.084085 1.530868 2.542382 0.000000 2.414252 2.367662 2.912911 3.620391 2.533691 1.520107 3.086567 0.000000 4.950262 5.005319 4.446629 6.533829 2.533523 3.901459 1.534340 4.528716 0.000000 3.550206 3.632073 2.385868 2.432071 3.601282 2.570880 3.678278 1.398422 5.174454 0.000000 2.972443 1.380838 4.285499 4.780803 3.161328 2.545035 3.849242 1.417384 5.066976 2.394559 0.000000 6.272614 6.220819 4.850993 6.870568 3.892701 5.072061 2.532497 5.475156 1.527105 5.806519 6.065668 0.000000 4.712809 4.145328 3.557823 2.930406 4.780044 3.864064 4.752154 2.448299 6.151590 1.409721 2.765241 6.626675 0.000000 4.295267 2.421690 5.049858 5.079311 4.455477 3.852011 4.886760 2.475304 6.057348 2.806510 1.397545 6.853607 2.418570 0.000000 5.011972 3.681034 4.742254 4.299030 5.122940 4.360545 5.262113 2.841195 6.535586 2.431256 2.404059 7.101538 1.392493 1.398989 0.000000 4.095616 4.912552 1.378592 1.208899 4.097068 3.063529 3.925298 2.546653 5.407011 1.488951 3.801138 5.857050 2.443609 4.290495 3.744560 0.000000 2.590973 3.743648 4.054978 5.945738 1.108845 2.157593 2.182908 3.470695 2.728063 4.530587 4.113736 4.171150 5.786768 5.461570 6.170804 4.832121 0.000000 2.737626 2.337061 4.399704 6.000587 1.108587 2.182161 2.180924 2.767301 2.828826 4.002922 2.858068 4.227376 4.972280 4.099465 5.009001 4.807998 1.766592 0.000000 1.985041 3.869119 2.137196 3.592782 2.206166 1.118932 2.820593 2.198046 4.196597 2.720064 3.475909 5.211208 4.123175 4.665085 4.912362 2.624039 2.529793 3.120996 0.000000 4.170470 3.853971 3.074180 4.788099 2.173496 2.835623 1.107602 2.789212 2.178123 3.174938 3.396987 2.759754 4.006711 4.189319 4.442408 3.635008 3.096754 2.502905 3.240906 0.000000 4.011180 4.803499 2.315014 4.495904 2.176221 2.715312 1.109886 3.353943 2.180910 3.633088 4.416377 2.775444 4.807735 5.429165 5.582594 3.443166 2.595281 3.097176 2.530831 1.761537 0.000000 5.129172 4.687042 5.239254 7.205670 2.759265 4.228936 2.176780 4.730678 1.107511 5.541675 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3.867354 4.085220 6.130625 1.107941 2.145508 2.183163 3.495545 2.793054 4.565467 4.183375 4.239019 5.846920 5.545085 6.258615 4.898467 0.000000 2.754449 2.477654 4.585103 6.172116 1.107413 2.184363 2.181868 2.846615 2.811417 4.107360 2.976082 4.245518 5.100936 4.236203 5.158991 4.933112 1.780792 0.000000 2.038984 3.853606 2.088776 3.962702 2.173291 1.095868 2.865609 2.163826 4.270879 2.750683 3.434953 5.332041 4.162992 4.643447 4.934594 2.780222 2.456154 3.082250 0.000000 4.255627 3.951338 3.450115 4.746670 2.187818 2.885586 1.109390 2.830571 2.176009 3.235790 3.464014 2.793572 4.101914 4.279979 4.555064 3.692717 3.101792 2.530627 3.259684 0.000000 4.168406 4.927789 2.696882 4.638840 2.184008 2.828838 1.107674 3.445169 2.182630 3.752095 4.515729 2.808952 4.953331 5.547950 5.732248 3.591638 2.548950 3.097278 2.640174 1.773189 0.000000 5.188350 4.745155 5.587404 7.221340 2.788447 4.265914 2.179900 4.755240 1.109591 5.588074 4.991288 2.182013 6.456775 5.936434 6.611173 6.109145 3.101580 2.573803 4.798323 2.533302 3.095690 0.000000 5.130985 5.596219 5.159053 7.152658 2.795758 4.238379 2.179257 5.153102 1.109289 5.907306 5.780339 2.182052 7.032824 6.914369 7.476633 6.051653 2.561454 3.143815 4.410062 3.091084 2.535284 1.774529 0.000000 6.632303 6.909698 4.958018 6.533550 4.281166 5.345355 2.843420 5.785470 2.198224 5.959194 6.596377 1.106460 6.873191 7.422699 7.546981 5.743707 4.472859 4.815476 5.261413 3.157699 2.625889 3.108476 2.546935 0.000000 7.259555 7.102930 6.407502 7.970572 4.768226 6.120290 3.539412 6.561741 2.204905 6.987706 7.062079 1.105772 7.806544 7.861190 8.207883 7.083049 4.922454 4.934653 6.304125 3.810260 3.826341 2.528835 2.531955 1.787221 0.000000 6.673533 6.232947 5.397896 6.600924 4.273466 5.362863 2.839669 5.426135 2.198267 5.633713 5.907908 1.106568 6.271274 6.510196 6.678468 5.796865 4.802911 4.460229 5.587795 2.604237 3.168112 2.550107 3.108561 1.785239 1.787666 0.000000 0.995048 1.968375 4.787554 6.080352 2.670459 2.006765 4.133238 2.653344 5.159698 4.002951 2.639516 6.572571 4.960297 3.943718 4.946721 4.918809 2.938409 2.507551 2.860209 4.387538 4.633987 5.073336 5.302456 6.940446 7.350378 6.763006 0.000000 5.721028 5.302223 3.931224 2.371068 5.742135 4.806055 5.561223 3.458408 6.941308 2.165930 3.884385 7.270437 1.093429 3.429921 2.178944 2.552760 6.689360 6.074474 4.847539 4.786282 5.497197 7.243240 7.734228 7.267091 8.334401 6.730821 5.966988 0.000000 4.960859 2.686471 6.266958 6.118243 5.252052 4.720120 5.760595 3.480680 6.766611 3.927625 2.178701 7.613585 3.428445 1.098236 2.182625 5.416840 6.226204 4.750131 5.587679 5.062812 6.442320 6.403547 7.549824 8.181973 8.429512 7.126525 4.422816 4.346655 0.000000 6.121167 4.622129 5.844605 4.810334 6.283123 5.512222 6.364210 3.978389 7.560507 3.455683 3.429261 8.051866 2.173421 2.176834 1.094260 4.610032 7.331192 6.163462 6.013871 5.470644 6.720892 7.486985 8.448591 8.379114 8.996287 7.395568 5.953017 2.522923 2.515480 0.000000 3.601091 0.988398 6.204726 6.848344 4.019670 3.774003 4.988390 3.264563 5.805632 4.420737 1.999039 6.999036 4.662018 2.497436 3.900510 5.826415 4.759316 3.254669 4.833143 4.689425 5.822118 5.311532 6.345451 7.653799 7.700619 6.813015 2.759092 5.743224 2.304381 4.614719 0.000000 4.884331 6.284476 0.996324 2.336022 4.507541 3.812506 4.155438 3.957844 5.455726 3.296035 5.363379 5.787740 4.380277 6.092652 5.680266 1.953153 4.835167 5.504982 2.915428 4.242092 3.277285 6.314258 5.711909 5.238009 6.834908 5.885671 5.696492 4.403427 7.183578 6.551151 7.195180 0.000000 0.5490302 0.3951881 0.3155618 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= 190 190 190 190 190 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 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= 8256 NPrTT= 42000 LenC2= 7607 LenP2D= 25132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.33D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.413741918738 -766.448821656214 -0.035079737477 -766.689887876288 -0.241066220074 -766.626474566896 0.063413309392 -766.788973877358 -0.162499310462 -766.798150654576 -0.009176777218 -766.798751485828 -0.000600831252 -766.798834453191 -0.000082967364 -766.798838697940 -0.000004244749 -766.798788480881 0.000050217059 -766.798788231145 0.000000249737 -766.798788784212 -0.000000553067 -766.798788865156 -0.000000080944 -766.798788886254 -0.000000021098 -766.798788889430 -0.000000003176 -766.798788889591 -0.000000000161 -766.798788889563 0.000000000028 -766.798788889564 -0.000000000001 -766.798788890 18 7.638847574544e+02 -4.080817922132e+03 1.406056039306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79635865e-01 1.46275297e+00 7.84756987e-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 8 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 1 1 -0.011438618 0.005137471 -0.033346675 0.010509059 0.019498788 -0.015284585 0.027720929 -0.008809141 -0.003031583 -0.061263533 -0.034126592 0.012422654 0.002859794 -0.003308005 0.001672720 0.003835675 -0.005676022 -0.002908917 0.005158803 -0.002221531 -0.000476907 0.005722734 -0.002889635 0.000807894 -0.000036325 0.001050856 0.000371931 -0.008668513 -0.008879780 0.006702791 -0.001895325 -0.008454149 0.002978164 0.005577703 0.000039883 0.002108813 -0.008711910 -0.006612750 0.005442610 -0.000134509 -0.000658586 -0.000253390 -0.007419115 0.004352746 0.008787657 0.038175681 0.027151738 -0.007290930 -0.001772507 -0.002972305 0.000213012 -0.001448295 -0.001602866 0.000768288 0.004103609 0.013084853 0.008699133 0.000673635 0.000739022 0.001186663 0.002262623 0.003470522 -0.000447877 -0.000225114 0.001642254 0.000184266 -0.000496357 -0.000822413 -0.001204450 -0.001639287 -0.006540845 -0.000979639 0.007049056 0.000456152 0.001849691 -0.003821365 0.002909995 0.004900018 0.001756165 0.004517353 0.003923669 -0.000268819 -0.001235090 -0.000228690 -0.000145198 0.007212052 -0.000017205 -0.001575875 0.000911508 0.002034719 0.000502959 -0.000743209 -0.000373140 -0.004947758 0.003377726 0.000789293 0.061263533 0.010959387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.813279436232 -766.813339060387 -0.000059624154 -766.813339014864 0.000000045523 -766.813339347619 -0.000000332755 -766.813339579588 -0.000000231969 -766.813339608911 -0.000000029323 -766.813339609201 -0.000000000290 -766.813339609243 -0.000000000041 -766.813339609270 -0.000000000028 -766.813339609 9 7.630984816388e+02 -4.040567959163e+03 1.386373827442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819359 -18.816916 -18.767931 -18.737165 -10.044555 -9.988684 -9.943073 -9.942003 -9.937317 -9.933009 -9.926771 -9.919181 -9.884595 -9.882350 -9.880512 -9.876326 -1.022717 -0.994639 -0.938104 -0.907287 -0.799819 -0.724448 -0.710986 -0.699451 -0.660315 -0.620843 -0.602016 -0.568390 -0.563801 -0.531944 -0.510498 -0.507407 -0.458534 -0.448723 -0.440005 -0.424142 -0.416757 -0.408712 -0.405539 -0.383840 -0.380332 -0.373047 -0.366359 -0.357467 -0.354034 -0.345987 -0.333196 -0.325027 -0.312105 -0.310140 -0.297061 -0.286117 -0.279274 -0.277201 -0.268626 -0.259416 -0.243540 -0.235362 -0.218102 -0.203770 -0.096340 -0.049782 -0.007613 0.008829 0.035291 0.069965 0.078035 0.093732 0.102789 0.111883 0.120790 0.123509 0.131598 0.138455 0.142848 0.146410 0.162761 0.164383 0.173808 0.174674 0.179216 0.189597 0.190663 0.201696 0.204137 0.211299 0.217715 0.225057 0.233176 0.246961 0.250383 0.260101 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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 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|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 1.13236 0.85943 0.94458 0.92403 1.32577 1.04414 1.06516 0.52399 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0.74801 0.54841 0.84478 0.93209 0.85390 0.16131 0.16996 0.16176 1.17439 0.81413 0.75458 0.53423 0.84078 0.92093 0.85082 0.17327 -0.01096 0.15999 1.17464 0.81375 0.80514 0.27035 0.77202 0.91726 0.74509 0.09893 0.14349 0.15602 0.51178 0.27234 0.51246 0.26950 0.51535 0.18557 0.51396 0.29182 0.51268 0.28376 0.51424 0.29351 0.51395 0.29068 0.51099 0.27869 0.51146 0.27418 0.51088 0.27955 0.47748 0.16010 0.50949 0.21041 0.51250 0.26475 0.51461 0.24715 0.47969 0.15225 0.46990 0.14379 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 O 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 H H -0.443384 -0.492393 -0.445080 -0.253046 -0.418398 -0.295505 -0.347773 0.312029 -0.346724 0.096829 0.202968 -0.698575 -0.364004 -0.408645 -0.212174 0.103309 0.215889 0.218039 0.299078 0.194227 0.203567 0.192251 0.195373 0.210319 0.214356 0.209576 0.362428 0.280099 0.222754 0.238241 0.368063 0.386307 0.00000 2.93419665e-01 1.42232784e+00 7.03788159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7458 3.6152 1.7889 4.1019 -99.0029 -74.6644 -105.2198 -9.9600 -2.2050 2.8617 -6.0405 18.2979 -12.2575 -9.9600 -2.2050 2.8617 -21.9731 48.9277 7.2308 -8.8264 27.1043 -4.5195 -14.8526 14.1185 -31.8814 -13.8368 -2816.8227 -1073.7197 -1078.9967 71.6527 11.9093 24.7992 123.9814 18.0744 108.7284 -759.2966 -610.5922 -401.3521 92.3434 37.0011 24.4163 0 -766.8133396 6.423E-9 1.903E-5 -4.4909541,13.6040736,-9.1131196,-7.4050006,-1.6393764,2.1276014 C01 [X(C12H16O4)] 0.2934197 1.4223278 0.7037882 @ 0.000047585 -0.000067088 0.000044020 -0.000005322 -0.000002794 0.000005085 -0.000046407 -0.000009242 0.000025476 0.000028476 0.000011900 -0.000028905 0.000004503 0.000020111 0.000016351 -0.000035700 0.000014555 -0.000075541 -0.000043486 0.000002568 -0.000008396 -0.000010265 -0.000025635 0.000019402 0.000024432 0.000001250 0.000004454 0.000012342 0.000051734 0.000038199 -0.000026768 -0.000002491 -0.000001518 0.000010838 -0.000003619 0.000005848 0.000007656 -0.000029727 -0.000015367 0.000002439 0.000005177 0.000005172 0.000010064 0.000012952 -0.000011312 0.000025915 -0.000000562 0.000007310 -0.000001713 0.000003771 -0.000003742 0.000001736 -0.000006504 -0.000006827 0.000003549 0.000013633 -0.000007927 0.000006511 0.000001539 0.000001707 0.000004727 -0.000008569 -0.000000057 -0.000002693 -0.000000303 -0.000005313 -0.000004982 -0.000004278 -0.000000380 0.000000085 0.000010277 0.000000243 -0.000011967 0.000002684 -0.000010603 0.000002746 0.000002529 -0.000008562 -0.000016591 0.000009355 0.000009004 0.000000472 0.000009568 0.000000464 -0.000002246 -0.000006575 -0.000004494 0.000010398 0.000003108 0.000006152 0.000000634 0.000007192 -0.000001378 0.000003031 -0.000016515 0.000001439 208.12599999999992 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216217 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24113.inp" -scrdir="/scratch/" chk=000216217-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 000216217 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 16 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 1 1 15.9949146 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 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 1.0078250 1.0078250 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 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| 0.000298 0.000059 0.073441 0.019395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.884679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.2822822980 192 448 192 60 60 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 0 208.12599999999992 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.716140 0.000000 4.034647 5.293224 0.000000 5.475048 6.123979 2.301653 0.000000 2.495695 3.109737 3.635442 5.448922 0.000000 1.476990 2.787673 2.876298 4.460832 1.553579 0.000000 3.896682 4.156684 3.408362 5.159307 1.545767 2.613262 0.000000 2.474644 2.422154 2.978821 3.751251 2.578295 1.537648 3.145312 0.000000 5.059691 5.098664 4.827431 6.593274 2.568814 3.978904 1.546148 4.587127 0.000000 3.665987 3.710359 2.461419 2.438868 3.668678 2.644184 3.758717 1.430907 5.255174 0.000000 2.966934 1.418321 4.390514 4.855102 3.230461 2.541799 3.925300 1.426989 5.133995 2.424550 0.000000 6.419833 6.339244 5.334263 6.868842 3.951320 5.187578 2.575176 5.563110 1.544063 5.914722 6.160258 0.000000 4.805982 4.209530 3.694992 2.782759 4.866975 3.936026 4.857681 2.485915 6.250082 1.426556 2.791439 6.757639 0.000000 4.297080 2.449306 5.186641 5.049016 4.539196 3.867897 4.980494 2.494568 6.137737 2.829479 1.408701 6.963154 2.429122 0.000000 5.068473 3.734419 4.903929 4.181902 5.224371 4.418322 5.378859 2.884130 6.639063 2.462547 2.435068 7.236381 1.402869 1.411050 0.000000 4.320032 5.032233 1.402531 1.256882 4.201124 3.220958 4.026711 2.614943 5.517008 1.499476 3.857378 5.979022 2.436894 4.319124 3.759155 0.000000 2.646507 3.867354 4.085220 6.130625 1.107940 2.145508 2.183163 3.495544 2.793054 4.565467 4.183375 4.239019 5.846920 5.545084 6.258615 4.898466 0.000000 2.754449 2.477655 4.585103 6.172116 1.107413 2.184363 2.181868 2.846615 2.811417 4.107360 2.976082 4.245518 5.100936 4.236203 5.158991 4.933112 1.780792 0.000000 2.038984 3.853606 2.088777 3.962703 2.173291 1.095867 2.865609 2.163826 4.270879 2.750683 3.434953 5.332041 4.162992 4.643447 4.934594 2.780222 2.456154 3.082250 0.000000 4.255627 3.951338 3.450116 4.746670 2.187818 2.885586 1.109389 2.830572 2.176009 3.235791 3.464014 2.793572 4.101914 4.279979 4.555064 3.692718 3.101791 2.530626 3.259684 0.000000 4.168406 4.927789 2.696882 4.638841 2.184007 2.828838 1.107674 3.445169 2.182629 3.752096 4.515730 2.808952 4.953331 5.547951 5.732248 3.591638 2.548949 3.097278 2.640174 1.773189 0.000000 5.188350 4.745155 5.587404 7.221340 2.788447 4.265914 2.179900 4.755240 1.109591 5.588074 4.991288 2.182013 6.456775 5.936434 6.611173 6.109144 3.101580 2.573803 4.798323 2.533302 3.095689 0.000000 5.130986 5.596219 5.159054 7.152659 2.795757 4.238379 2.179258 5.153102 1.109290 5.907307 5.780340 2.182053 7.032824 6.914369 7.476634 6.051653 2.561454 3.143815 4.410063 3.091084 2.535284 1.774529 0.000000 6.632303 6.909698 4.958017 6.533550 4.281165 5.345355 2.843420 5.785470 2.198223 5.959194 6.596377 1.106460 6.873191 7.422699 7.546981 5.743706 4.472859 4.815476 5.261412 3.157699 2.625888 3.108476 2.546936 0.000000 7.259556 7.102930 6.407503 7.970573 4.768225 6.120291 3.539413 6.561742 2.204906 6.987707 7.062079 1.105773 7.806544 7.861190 8.207883 7.083049 4.922454 4.934653 6.304125 3.810260 3.826341 2.528835 2.531955 1.787222 0.000000 6.673533 6.232947 5.397896 6.600923 4.273464 5.362863 2.839669 5.426134 2.198266 5.633713 5.907907 1.106569 6.271273 6.510195 6.678467 5.796864 4.802911 4.460228 5.587795 2.604236 3.168112 2.550106 3.108561 1.785239 1.787666 0.000000 0.995049 1.968375 4.787555 6.080353 2.670459 2.006765 4.133238 2.653344 5.159698 4.002951 2.639516 6.572571 4.960297 3.943717 4.946721 4.918810 2.938409 2.507551 2.860209 4.387538 4.633987 5.073336 5.302456 6.940446 7.350379 6.763005 0.000000 5.721027 5.302223 3.931224 2.371067 5.742135 4.806055 5.561223 3.458408 6.941308 2.165930 3.884385 7.270437 1.093429 3.429920 2.178943 2.552760 6.689359 6.074474 4.847539 4.786283 5.497197 7.243240 7.734228 7.267091 8.334401 6.730820 5.966987 0.000000 4.960859 2.686471 6.266958 6.118243 5.252052 4.720120 5.760594 3.480680 6.766611 3.927624 2.178701 7.613585 3.428445 1.098236 2.182625 5.416840 6.226203 4.750131 5.587679 5.062812 6.442320 6.403547 7.549824 8.181973 8.429512 7.126524 4.422816 4.346655 0.000000 6.121167 4.622128 5.844605 4.810334 6.283124 5.512223 6.364209 3.978390 7.560507 3.455683 3.429261 8.051866 2.173421 2.176834 1.094260 4.610032 7.331192 6.163462 6.013871 5.470645 6.720892 7.486985 8.448591 8.379114 8.996287 7.395568 5.953017 2.522924 2.515479 0.000000 3.601091 0.988398 6.204726 6.848343 4.019670 3.774003 4.988390 3.264563 5.805632 4.420736 1.999039 6.999036 4.662018 2.497436 3.900510 5.826415 4.759315 3.254669 4.833143 4.689425 5.822118 5.311532 6.345451 7.653799 7.700619 6.813014 2.759091 5.743223 2.304381 4.614719 0.000000 4.884331 6.284477 0.996323 2.336023 4.507541 3.812506 4.155437 3.957845 5.455725 3.296036 5.363380 5.787740 4.380277 6.092652 5.680266 1.953153 4.835167 5.504982 2.915428 4.242092 3.277285 6.314257 5.711909 5.238008 6.834908 5.885671 5.696492 4.403427 7.183579 6.551152 7.195180 0.000000 C12H16O4 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 0 208.12599999999992 AuxInfo=1/0/N:12,9,7,15,13,5,14,10,6,11,8,16,1,2,3,4/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:32OOOO1CCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s2s8;s9;s10;s11;s13s14;s3s4s10;s5;s5;s6;s7;s7;s9;s9;s12;s12;s12;s1;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490302 0.3951881 0.3155618 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= 8256 NPrTT= 42000 LenC2= 7607 LenP2D= 25132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.33D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.442341392726 -766.427251934242 0.015089458483 -766.661964169869 -0.234712235627 -765.790517740311 0.871446429559 -766.731010939542 -0.940493199231 -766.811162995012 -0.080152055470 -766.812930061385 -0.001767066373 -766.813104930753 -0.000174869368 -766.813160271038 -0.000055340285 -766.813167324567 -0.000007053529 -766.813333631381 -0.000166306814 -766.813333688813 -0.000000057432 -766.813333774237 -0.000000085424 -766.813333895844 -0.000000121607 -766.813333916587 -0.000000020743 -766.813333917309 -0.000000000722 -766.813333917358 -0.000000000049 -766.813333917379 -0.000000000022 -766.813333917 18 7.630984899381e+02 -4.040567871005e+03 1.386373764851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 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= 8.00D-15 1.01D-09 XBig12= 3.23D+02 8.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 7.47D+01 1.55D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.21D-01 6.77D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.93D-04 1.26D-03. 60 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 2.19D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 1.83D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 8.27D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.143 -3.288 164.504 28.276 6.176 120.573 237.415 -26.919 328.729 80.999 12.084 221.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1956.400S 2017-11-22T20:47:53.000+01:00 -18.81937 -18.81691 -18.76793 -18.73718 -10.04455 -9.98869 -9.94307 -9.94200 -9.93731 -9.93301 -9.92676 -9.91918 -9.88459 -9.88235 -9.88051 -9.87632 -1.02272 -0.99464 -0.93810 -0.90730 -0.79982 -0.72445 -0.71098 -0.69945 -0.66031 -0.62084 -0.60202 -0.56839 -0.56380 -0.53194 -0.51050 -0.50741 -0.45853 -0.44872 -0.44000 -0.42414 -0.41676 -0.40872 -0.40554 -0.38384 -0.38034 -0.37305 -0.36636 -0.35747 -0.35403 -0.34599 -0.33320 -0.32503 -0.31211 -0.31014 -0.29706 -0.28612 -0.27927 -0.27720 -0.26862 -0.25942 -0.24354 -0.23536 -0.21810 -0.20378 -0.09634 -0.04977 -0.00762 0.00883 0.03530 0.06995 0.07803 0.09374 0.10279 0.11188 0.12079 0.12351 0.13159 0.13847 0.14284 0.14641 0.16277 0.16440 0.17382 0.17469 0.17920 0.18960 0.19068 0.20169 0.20413 0.21130 0.21773 0.22505 0.23318 0.24697 0.25042 0.26011 0.26232 0.27072 0.28000 0.28168 0.29176 0.30000 0.31006 0.32270 0.32678 0.33507 0.34751 0.35054 0.35461 0.35783 0.36491 0.36644 0.38329 0.39141 0.40070 0.41344 0.42778 0.43365 0.44313 0.45314 0.45567 0.46839 0.47320 0.49683 0.50880 0.51344 0.53646 0.54141 0.54533 0.57584 0.60181 0.61124 0.62165 0.63204 0.65986 0.66909 0.69188 0.69574 0.72185 0.73168 0.73627 0.76958 0.78018 0.80417 0.82318 0.84838 0.85616 0.86887 0.87855 0.91114 0.94335 0.94788 0.95052 0.98195 0.99725 1.00828 1.03124 1.03717 1.06168 1.06850 1.08881 1.10217 1.10695 1.11784 1.14473 1.15458 1.18540 1.19967 1.20355 1.22295 1.25744 1.26425 1.30093 1.42561 1.43154 1.49006 1.59610 1.71241 1.74618 1.79904 22.27210 22.48721 22.51714 22.55471 22.58762 22.61364 22.64485 22.65313 22.67748 22.69592 22.70685 22.77213 41.46186 41.50008 41.54391 41.56763 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 O 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 H H -0.443389 -0.492348 -0.445125 -0.253027 -0.418487 -0.295555 -0.347775 0.312263 -0.346791 0.096755 0.202820 -0.698533 -0.363874 -0.408670 -0.212179 0.103306 0.215892 0.218101 0.299074 0.194218 0.203542 0.192273 0.195386 0.210312 0.214354 0.209572 0.362437 0.280081 0.222743 0.238258 0.368059 0.386308 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 O O O O C C C C C C C C C C C C -0.080953 -0.124288 -0.058817 -0.253027 0.015506 0.003519 0.049985 0.312263 0.040868 0.096755 0.202820 -0.064295 -0.083793 -0.185927 0.026079 0.103306 0.00000 1.59703657e-02 -1.07455968e+00 -1.20362211e+00 1.45143103e+02 -3.28836084e+00 1.64503615e+02 2.82760705e+01 6.17617422e+00 1.20572860e+02 -5.8610 -4.3717 -0.0006 0.0002 0.0008 6.0968 28.3611 40.1041 62.4362 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 28.3470 40.0165 62.4310 76.9772 88.5293 120.5047 146.3390 178.2470 197.6465 215.6694 236.5965 247.0267 259.1529 302.2182 342.8335 344.0384 378.0192 393.6559 405.8134 475.4986 490.1300 503.5979 532.3706 562.5778 571.9616 614.1398 619.9108 656.4554 718.2946 736.3965 747.0544 767.8639 805.6292 812.9704 887.2006 893.0460 904.2907 936.4276 958.1757 984.1219 999.0590 1031.6059 1039.5608 1074.2643 1084.6755 1101.7513 1112.4907 1142.5822 1172.3442 1189.6466 1205.2958 1213.8203 1221.3445 1250.9401 1274.3866 1289.8671 1291.8805 1315.3066 1327.3673 1342.9320 1352.4135 1386.2442 1389.1023 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