Gaussian 09 GINC-KIMIK2107 CBGUSER 000000612 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0303 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11262.inp" -scrdir="/scratch/" chk=000000612.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000612 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 4 4 5 5 5 4 11 6 12 6 5 6 7 8 9 10 1.42 0.9727 1.3579 0.981 1.2242 1.5186 1.5143 1.0946 1.096 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 107.4963 111.8843 107.9986 108.4527 108.3188 111.2738 111.277 109.4221 110.9587 110.5561 111.5837 106.8891 108.067 108.6237 122.9736 112.2613 124.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 7 3 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 3 173.797 -65.5005 53.1677 -0.3851 -179.4446 61.5357 -56.8822 -177.8888 -57.388 -175.8058 63.1876 -179.7025 61.8796 -59.127 176.7935 -2.2462 -64.555 116.4053 58.8252 -120.2145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1159 LenP2D= 4544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.81D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00388 0.00749 0.02222 0.03928 0.05625 0.05718 0.06058 0.06205 0.07895 0.14660 0.15230 0.16011 0.16084 0.17360 0.18030 0.18987 0.23609 0.25845 0.28714 0.33494 0.34077 0.34214 0.34566 0.35382 0.39444 0.47188 0.50938 0.52799 0.86321 RFO step: Lambda=-1.15705406D-08. 1 2 0.00036218 0.00000016 0.00000028 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.75619 1.88164 2.62571 1.88170 2.36858 2.92420 2.88845 2.08727 2.08685 2.08317 2.08607 1.88814 1.92141 1.94528 1.91029 1.86944 1.93115 1.91096 1.89508 1.93544 1.89003 1.93706 1.89006 1.90511 1.90530 2.15225 1.96308 2.16759 -1.76038 0.38156 2.43293 -0.00380 3.11367 1.12548 -0.94597 -3.03704 -1.00446 -3.07591 1.11621 -3.09257 1.11916 -0.97191 2.90259 -0.26337 -1.23026 1.88696 0.86738 -2.29858 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00013 0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00009 0.00003 0.00000 0.00014 0.00003 -0.00011 -0.00002 0.00013 0.00000 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 0.00005 -0.00113 -0.00100 -0.00111 0.00011 0.00020 -0.00032 -0.00035 -0.00037 -0.00040 -0.00043 -0.00045 -0.00037 -0.00039 -0.00042 0.00066 0.00075 0.00066 0.00075 0.00071 0.00080 0.00003 0.00001 -0.00009 0.00001 0.00005 -0.00003 0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00008 0.00006 -0.00001 -0.00005 0.00004 0.00004 0.00005 -0.00008 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00009 -0.00007 -0.00017 -0.00012 0.00001 -0.00010 -0.00011 -0.00010 -0.00006 -0.00007 -0.00007 -0.00003 -0.00004 -0.00003 -0.00020 -0.00006 -0.00022 -0.00008 -0.00017 -0.00004 0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00016 0.00014 0.00004 0.00000 0.00001 0.00001 -0.00007 0.00010 -0.00010 -0.00001 0.00003 0.00018 0.00008 -0.00019 -0.00004 0.00011 0.00002 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00002 -0.00122 -0.00107 -0.00128 -0.00001 0.00021 -0.00043 -0.00046 -0.00048 -0.00047 -0.00050 -0.00052 -0.00040 -0.00043 -0.00045 0.00046 0.00069 0.00044 0.00067 0.00053 0.00076 2.75625 1.88163 2.62565 1.88170 2.36859 2.92404 2.88858 2.08731 2.08685 2.08317 2.08608 1.88807 1.92151 1.94518 1.91027 1.86947 1.93133 1.91104 1.89489 1.93540 1.89014 1.93708 1.89005 1.90508 1.90525 2.15225 1.96306 2.16761 -1.76160 0.38049 2.43164 -0.00381 3.11388 1.12505 -0.94643 -3.03752 -1.00492 -3.07641 1.11569 -3.09297 1.11873 -0.97236 2.90305 -0.26268 -1.22982 1.88763 0.86791 -2.29782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.000989 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263050e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 4 4 5 5 5 4 11 6 12 6 5 6 7 8 9 10 1.4585 0.9957 1.3895 0.9958 1.2534 1.5474 1.5285 1.1045 1.1043 1.1024 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 108.1825 110.0887 111.4566 109.4513 107.1108 110.6465 109.49 108.58 110.8925 108.2905 110.9854 108.2923 109.1546 109.1657 123.3148 112.476 124.1937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 6 7 3 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 -100.8622 21.862 139.3966 -0.2178 178.4 64.4852 -54.2002 -174.0097 -57.5511 -176.2365 63.9539 -177.1913 64.1233 -55.6862 166.3063 -15.09 -70.4887 108.1149 49.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0303 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; 0.000000 3.593746 0.000000 2.683834 2.269799 0.000000 1.419952 2.386426 2.430112 0.000000 2.378024 2.951037 3.451852 1.518600 0.000000 2.381299 1.357913 1.224177 1.514307 2.503596 0.000000 2.047282 2.650821 3.123918 1.094574 2.170391 2.143258 0.000000 2.659580 3.307277 3.408058 2.167493 1.095994 2.744796 3.082484 0.000000 2.616641 3.961527 4.355555 2.161915 1.095294 3.456144 2.529387 1.760219 0.000000 3.342941 2.709206 3.900021 2.174043 1.094362 2.799145 2.526956 1.772787 1.778448 0.000000 0.972683 3.803885 2.653072 1.947525 3.220251 2.573386 2.239068 3.568475 3.484460 4.080170 0.000000 4.324892 0.981041 2.392695 3.259074 3.840123 1.949219 3.557919 4.031780 4.886182 3.583348 4.439040 0.000000 5.1191727 3.2333061 2.2350889 -9.89314 -1.04644 -0.96654 -0.94885 -0.71701 -0.62269 -0.55847 -0.48532 -0.47483 -0.42456 -0.41141 -0.36676 -0.35699 -0.34870 -0.33226 -0.29110 -0.28794 -0.24216 -0.23070 -0.05099 0.03112 0.04266 0.11246 0.12384 0.13847 0.16130 0.16823 0.18381 0.19339 0.21681 0.26172 0.27955 0.29150 0.30962 0.35564 0.37630 0.38199 0.41244 0.43917 0.50090 0.57164 0.61605 0.61983 0.63891 0.68761 0.73477 0.77609 0.79316 0.82476 0.87858 0.89536 0.95863 1.02296 1.03475 1.08618 1.12789 1.14496 1.24333 1.54365 1.65987 1.69631 22.35773 22.54805 22.62468 41.43616 41.49109 41.52578 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 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 -18.82152 -18.77242 -18.76439 -10.03889 -9.97210 -9.89314 -1.04644 -0.96654 -0.94885 -0.71701 -0.62269 -0.55847 -0.48532 -0.47483 -0.42456 -0.41141 -0.36676 -0.35699 -0.34870 -0.33226 -0.29110 -0.28794 -0.24216 -0.23070 -0.05099 0.03112 0.04266 0.11246 0.12384 0.13847 0.16130 0.16823 0.18381 0.19339 0.21681 0.26172 0.27955 0.29150 0.30962 0.35564 0.37630 0.38199 0.41244 0.43917 0.50090 0.57164 0.61605 0.61983 0.63891 0.68761 0.73477 0.77609 0.79316 0.82476 0.87858 0.89536 0.95863 1.02296 1.03475 1.08618 1.12789 1.14496 1.24333 1.54365 1.65987 1.69631 22.35773 22.54805 22.62468 41.43616 41.49109 41.52578 0.00000 -0.00016 0.58056 0.00000 0.00000 0.00000 -0.01199 -0.08402 -0.09016 0.04007 -0.00694 0.02375 0.01814 0.00577 -0.00621 -0.00294 0.01154 -0.01848 0.01542 -0.00232 0.03208 0.03171 -0.00651 0.00039 0.00185 -0.00805 0.04991 -0.02266 -0.01276 -0.02062 0.00788 0.00131 -0.00541 -0.00344 -0.00461 0.01085 -0.00576 -0.01565 -0.01136 -0.02358 0.00145 -0.00083 -0.00157 0.00187 0.00098 0.01124 0.01870 0.00599 -0.00343 -0.00501 -0.00062 -0.02026 -0.00556 -0.01443 0.02607 0.01604 0.01384 -0.02431 0.03942 -0.00986 -0.00185 -0.01901 -0.04017 0.03927 -0.06313 -0.11248 -0.00405 -0.00254 0.00053 -0.51932 -1.41311 0.85353 0.00000 -0.00011 0.45928 0.00002 0.00004 0.00002 -0.01596 -0.11162 -0.11980 0.05354 -0.00931 0.03183 0.02444 0.00772 -0.00813 -0.00382 0.01551 -0.02468 0.02072 -0.00314 0.04304 0.04254 -0.00876 0.00037 0.00248 -0.01059 0.06642 -0.03006 -0.01673 -0.02704 0.01094 0.00147 -0.00749 -0.00378 -0.00596 0.01378 -0.00887 -0.02082 -0.01572 -0.03319 0.00188 -0.00203 -0.00550 0.00218 0.00226 0.01716 0.02586 0.01076 -0.00390 -0.00717 -0.00136 -0.02902 -0.00878 -0.02328 0.03922 0.02596 0.02139 -0.03818 0.05931 -0.01618 -0.00281 -0.03229 -0.06404 0.06687 -0.10685 -0.19028 0.00084 0.00065 -0.00020 0.56458 1.53891 -0.93053 -0.00001 -0.00012 0.00869 -0.00022 -0.00020 -0.00020 0.04679 0.32042 0.34406 -0.15743 0.02800 -0.09540 -0.07475 -0.02220 0.02004 0.00836 -0.04753 0.07136 -0.06170 0.00967 -0.12822 -0.12715 0.02641 0.00205 -0.00667 0.02496 -0.17327 0.07361 0.03553 0.06429 -0.04116 0.00267 0.02454 -0.01019 0.01188 -0.01827 0.05562 0.05487 0.05531 0.13313 -0.00162 0.02934 0.10893 0.00208 -0.02831 -0.09884 -0.08599 -0.10090 -0.00870 0.03465 0.01845 0.11940 0.05042 0.16253 -0.21617 -0.20302 -0.12527 0.26208 -0.33407 0.12182 0.01789 0.26569 0.44194 -0.59512 0.94811 1.70816 0.02020 0.00577 0.00264 -0.12768 -0.36650 0.22883 -0.00017 0.00040 -0.00683 0.00009 0.00203 0.00013 0.02570 0.26155 0.29116 -0.15451 0.02393 -0.10528 -0.07457 -0.03338 0.05775 0.03310 -0.05098 0.10380 -0.09691 0.01717 -0.17586 -0.16622 0.04901 -0.02033 -0.02343 0.15371 -0.84274 0.43827 0.28379 0.38729 -0.02802 -0.07913 0.09315 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-0.03202 -0.00749 0.03628 -0.00420 0.19798 -0.01825 -0.02177 -0.02923 0.01361 0.07340 -0.03960 -0.02933 -0.02323 -0.08436 -0.03480 0.00254 0.03192 0.04154 -0.00045 -0.11089 0.01732 -0.09127 0.05403 -0.09975 -0.11055 0.29774 0.08139 0.00331 -0.19375 -0.22263 0.30505 0.22541 -0.13488 0.51227 -0.60421 0.50146 -0.56837 -0.30058 0.02327 -0.47355 -0.06156 0.25641 -0.41230 -0.46781 0.17116 -0.01639 0.00418 0.00272 -0.02479 0.00987 0.00951 0.00038 -0.00006 0.00004 -0.00031 0.00192 0.00026 0.00666 0.00294 -0.00802 -0.03041 0.06763 0.07326 0.05128 -0.03345 -0.01910 -0.03516 -0.04953 -0.03369 0.00218 0.06132 -0.03653 -0.03777 0.01528 0.04749 -0.03047 1.38115 -0.00544 -0.19175 -0.36057 -0.20300 0.62914 -0.38258 -0.19365 -0.47569 -0.39170 -0.28767 -0.29631 0.13518 0.08965 0.26095 -0.19268 0.76315 -0.50863 0.14754 0.13708 -0.04369 0.19601 -0.05706 0.05046 -0.04269 0.72047 -1.07654 -0.86560 -0.12017 -0.72721 1.04538 -0.88549 0.01235 -0.07176 0.40833 -0.28329 0.71233 0.35660 0.24549 0.30594 -0.23672 -0.02046 -0.08120 0.03903 -0.00679 -0.00021 -0.00002 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 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13231 0.85949 0.94585 0.90458 1.23826 0.99381 1.23052 0.46637 0.20815 0.43772 1.13228 0.85945 0.95078 0.86458 1.04066 1.18066 1.25805 0.23105 0.38559 0.49665 1.13250 0.85919 0.97752 0.83367 1.26463 1.11079 1.01800 0.39747 0.27295 0.34314 1.17434 0.81414 0.75034 0.51857 0.84191 0.79638 0.95739 0.08424 0.00132 0.16390 1.17419 0.81433 0.72887 0.67766 0.92497 0.90125 0.91034 0.20458 0.16559 0.18701 1.17461 0.81394 0.81648 0.19682 0.91470 0.80684 0.74129 0.12126 0.10786 0.16643 0.51927 0.25325 0.51016 0.25133 0.51070 0.24421 0.51016 0.25846 0.49711 0.15109 0.47689 0.13915 1.0022 -1.8622 1.7426 2.7402 -33.6327 -37.6481 -33.8587 -1.2912 -0.8305 4.6841 1.4138 -2.6016 1.1878 -1.2912 -0.8305 4.6841 31.4183 10.8641 1.3819 -2.7750 -12.5162 1.0191 -0.2053 4.1669 5.1966 0.2299 -318.2345 -223.9369 -68.6209 -18.7648 -0.6945 -13.4787 6.3616 -3.4052 -3.1443 -102.8956 -74.4802 -49.8199 3.7886 -5.3490 -3.2506 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; 0.000000 3.667407 0.000000 2.757477 2.326946 0.000000 1.458515 2.427089 2.461842 0.000000 2.484538 3.048114 3.438800 1.547420 0.000000 2.438922 1.389466 1.253398 1.528499 2.529581 0.000000 2.072495 2.611811 3.208807 1.104537 2.180601 2.152250 0.000000 2.797314 3.433841 3.349348 2.198368 1.104315 2.770929 3.103149 0.000000 2.676900 4.038550 4.342408 2.163426 1.102366 3.470636 2.518853 1.788546 0.000000 3.437988 2.804881 3.894224 2.199231 1.103900 2.823543 2.505703 1.799470 1.798007 0.000000 0.995720 3.746750 2.214613 2.006258 2.989308 2.373118 2.812720 2.979779 3.380149 3.932284 0.000000 4.393723 0.995751 2.422501 3.297432 3.915009 1.967885 3.549869 4.120460 4.952500 3.662706 4.288081 0.000000 4.8888922 3.0830294 2.1962163 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1159 LenP2D= 4539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.13D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -342.978703212254 -343.041721289748 -0.063018077494 -343.098072438035 -0.056351148287 -342.655030371302 0.443042066734 -343.134819831543 -0.479789460242 -343.176192613218 -0.041372781675 -343.178499829219 -0.002307216001 -343.178724816877 -0.000224987658 -343.178729308756 -0.000004491880 -343.178717113164 0.000012195592 -343.178717124289 -0.000000011125 -343.178717129576 -0.000000005288 -343.178717138340 -0.000000008763 -343.178717140334 -0.000000001994 -343.178717140365 -0.000000000031 -343.178717140364 0.000000000002 -343.178717140 16 3.421168692961e+02 -1.303405052322e+03 3.695932403647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94314275e-01 -7.32639632e-01 6.85578315e-01 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 -0.022422913 0.010725093 -0.009738244 0.002975503 -0.029345473 0.009160256 0.017140536 0.033833640 -0.013385791 -0.000589234 -0.007890810 -0.001172322 -0.003973549 -0.007450372 -0.004026445 -0.012117061 -0.007944067 0.007192628 0.003975353 -0.011126891 0.009465023 0.001593986 0.003186721 -0.004565100 -0.004417271 0.000944853 0.003406516 0.003176873 -0.004238036 0.001792333 0.003844606 0.016928016 0.005238867 0.010813172 0.002377325 -0.003367722 0.033833640 0.011163101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -343.188807275521 -343.188896513796 -0.000089238276 -343.188896499408 0.000000014388 -343.188896858020 -0.000000358611 -343.188897578309 -0.000000720290 -343.188897752429 -0.000000174119 -343.188897753617 -0.000000001188 -343.188897753679 -0.000000000062 -343.188897753680 -0.000000000001 -343.188897753683 -0.000000000003 -343.188897754 10 3.416985235984e+02 -1.294493411981e+03 3.653126946655e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 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 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 -18.834060 -18.791167 -18.763145 -10.056087 -9.978920 -9.901259 -1.041254 -0.964251 -0.933237 -0.714253 -0.622742 -0.557275 -0.492872 -0.449044 -0.430891 -0.411074 -0.378040 -0.365489 -0.348505 -0.335998 -0.298422 -0.291780 -0.258394 -0.226158 -0.071090 0.017396 0.052306 0.102295 0.112208 0.124749 0.151103 0.158739 0.175582 0.182340 0.203372 0.255414 0.266314 0.278143 0.296925 0.344419 0.363308 0.377413 0.403785 0.415806 0.461382 0.561384 0.602582 0.621647 0.632375 0.691409 0.745660 0.767894 0.798606 0.834546 0.870316 0.910097 0.945928 0.968032 1.021972 1.076577 1.100571 1.115178 1.232157 1.545710 1.637063 1.664804 22.338470 22.533140 22.604164 41.427476 41.481228 41.507567 29.116050 29.117405 29.118613 15.957082 15.959604 15.956551 2.507862 2.768860 2.618511 1.655455 1.657691 1.811279 1.608619 1.873598 1.794597 1.726197 1.661660 1.665397 1.550447 1.372708 2.405460 2.298734 2.369706 2.277175 2.327019 1.607017 1.760199 1.321109 1.806221 1.639163 2.014560 1.228731 1.530963 1.273996 1.343689 1.642718 1.767845 1.662113 1.499189 1.960459 2.206672 1.409617 1.874032 1.961082 3.372388 2.866620 2.416122 2.495455 2.391758 2.494059 2.767807 2.803434 2.849560 2.824183 2.881941 2.761710 2.878230 2.868021 2.754054 2.659771 2.627815 2.707619 2.788298 4.798457 4.950029 5.077535 57.408413 57.399079 57.380231 105.855573 105.848602 105.845170 3.416985235984D+02 PT392.700S 2017-04-13T04:20:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.417055 -0.399775 -0.209864 -0.102535 -0.688787 0.139786 0.227481 0.238515 0.245091 0.231383 0.351800 0.383960 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-0.24960 -0.38144 -0.39263 0.32649 -0.01583 0.00364 0.00170 -0.02641 0.00882 0.00874 0.00038 -0.00003 0.00004 -0.00023 0.00182 0.00022 0.00834 0.00427 -0.00360 -0.03088 0.06154 0.07543 -0.06273 -0.00833 0.03465 -0.04329 0.02585 -0.05693 -0.04038 0.02546 0.01435 -0.05560 0.02966 -0.02091 -0.02260 1.30202 0.08534 0.38847 0.50646 -0.47076 -0.28305 -0.25629 0.14529 -0.21965 -0.55405 -0.23690 -0.15880 0.20736 -0.08515 0.33558 0.03422 -0.76582 -0.41929 0.38483 0.13719 0.03202 -0.19231 0.10379 0.19679 0.45359 0.84604 -1.11356 0.65392 -0.26591 0.95439 0.02192 -1.05124 -0.04544 -0.11348 0.44023 0.19040 0.49531 -0.54503 0.23079 0.21196 -0.31470 -0.01766 -0.07497 0.04409 -0.00682 0.00029 0.00011 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 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13235 0.85949 0.94620 0.91002 1.19571 0.97312 1.27071 0.46202 0.23160 0.46949 1.13236 0.85938 0.95506 0.88340 1.02920 1.16527 1.25304 0.23545 0.39451 0.49430 1.13255 0.85916 0.97782 0.85377 1.25920 1.08431 1.02800 0.42284 0.26996 0.35819 1.17442 0.81414 0.74847 0.53575 0.81652 0.78777 0.95508 0.06018 0.01824 0.18640 1.17425 0.81436 0.72972 0.67762 0.91880 0.89891 0.89256 0.21280 0.17198 0.16707 1.17470 0.81395 0.81643 0.23331 0.89639 0.79544 0.72782 0.11691 0.09808 0.16731 0.51166 0.23944 0.50874 0.27023 0.50749 0.24303 0.50710 0.26442 0.47522 0.16590 0.47076 0.14218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.450705 -0.401961 -0.245802 -0.096962 -0.658074 0.159673 0.248903 0.221030 0.249477 0.228475 0.358882 0.387064 0.00000 5.78550581e-01 -8.02391050e-01 -2.87693515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4705 -2.0395 -0.7312 2.6185 -33.9049 -37.9104 -36.3106 -0.4469 2.0175 -0.3577 2.1371 -1.8684 -0.2686 -0.4469 2.0175 -0.3577 35.5347 11.0921 -11.3717 -2.3642 -12.5129 -7.2395 3.4221 0.0035 -5.7481 6.3777 -322.6845 -224.6675 -85.4583 -14.3551 7.4251 -11.7017 -9.4726 3.7900 -13.8663 -106.9761 -82.4889 -58.3931 -5.3891 3.4508 2.1904 0 -343.1888978 2.365E-9 1.684E-5 1.588878,-1.3891448,-0.1997331,-0.3322384,1.4999693,-0.2659435 C01 [X(C3H6O3)] 0.5785506 -0.8023911 -0.2876935 @ -0.000017569 0.000016898 -0.000001619 -0.000011591 0.000022281 -0.000002843 0.000012019 0.000004198 0.000002754 -0.000030607 -0.000047699 -0.000027995 -0.000005821 0.000039924 0.000028814 0.000035617 -0.000017107 -0.000008350 0.000006943 0.000004563 0.000009460 0.000001229 0.000004472 -0.000000321 -0.000004333 -0.000008093 -0.000001452 -0.000001534 -0.000000317 -0.000005880 0.000005481 -0.000010744 0.000009837 0.000010166 -0.000008377 -0.000002404 84.0303 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000000612 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0303 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5889.inp" -scrdir="/scratch/" chk=000000612-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 000000612 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000064 0.000021 0.018298 0.006848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.725245e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 244.2932871280 72 168 72 24 24 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; 0.000000 3.667407 0.000000 2.757477 2.326946 0.000000 1.458515 2.427089 2.461842 0.000000 2.484537 3.048114 3.438800 1.547420 0.000000 2.438922 1.389466 1.253398 1.528499 2.529582 0.000000 2.072495 2.611810 3.208807 1.104536 2.180601 2.152250 0.000000 2.797314 3.433841 3.349349 2.198369 1.104315 2.770929 3.103150 0.000000 2.676899 4.038549 4.342408 2.163426 1.102365 3.470636 2.518853 1.788546 0.000000 3.437987 2.804880 3.894224 2.199232 1.103901 2.823543 2.505702 1.799471 1.798007 0.000000 0.995719 3.746750 2.214613 2.006258 2.989308 2.373118 2.812720 2.979778 3.380148 3.932284 0.000000 4.393723 0.995752 2.422500 3.297432 3.915009 1.967885 3.549869 4.120460 4.952500 3.662706 4.288080 0.000000 C3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:12OOO1CCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;; 4.8888925 3.0830287 2.1962161 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= 1176 NPrTT= 6030 LenC2= 1159 LenP2D= 4539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.13D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -342.998175483038 -343.057142198648 -0.058966715610 -343.105713502578 -0.048571303930 -342.661229833989 0.444483668590 -343.146687036900 -0.485457202912 -343.185582464908 -0.038895428008 -343.188543946711 -0.002961481803 -343.188897580885 -0.000353634174 -343.188903231336 -0.000005650452 -343.188894011245 0.000009220092 -343.188894018725 -0.000000007480 -343.188894030624 -0.000000011899 -343.188894035392 -0.000000004768 -343.188894037877 -0.000000002485 -343.188894038040 -0.000000000163 -343.188894038045 -0.000000000005 -343.188894038 16 3.416985511899e+02 -1.294493525936e+03 3.653127935800e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4357029. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 6.19D+01 5.10D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 3.81D+01 1.94D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 5.96D-02 3.79D-02. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 3.08D-05 8.23D-04. 20 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 2.10D-09 5.65D-06. 3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 1.63D-13 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 167 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.514 0.197 46.495 1.388 -4.507 32.721 69.408 1.882 87.966 4.914 -18.016 53.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.500S 2017-04-13T04:21:25.000+02:00 -18.83405 -18.79117 -18.76314 -10.05608 -9.97892 -9.90126 -1.04125 -0.96425 -0.93323 -0.71425 -0.62274 -0.55727 -0.49287 -0.44904 -0.43089 -0.41107 -0.37804 -0.36549 -0.34850 -0.33600 -0.29842 -0.29178 -0.25839 -0.22615 -0.07109 0.01740 0.05231 0.10230 0.11221 0.12475 0.15111 0.15874 0.17558 0.18234 0.20339 0.25541 0.26632 0.27816 0.29696 0.34445 0.36331 0.37746 0.40380 0.41584 0.46139 0.56138 0.60258 0.62165 0.63238 0.69142 0.74567 0.76791 0.79862 0.83455 0.87032 0.91011 0.94592 0.96804 1.02197 1.07658 1.10057 1.11518 1.23215 1.54572 1.63707 1.66481 22.33847 22.53314 22.60416 41.42748 41.48123 41.50757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.450696 -0.401986 -0.245834 -0.097044 -0.658071 0.159782 0.248914 0.221040 0.249488 0.228479 0.358880 0.387049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O O C C C -0.091816 -0.014937 -0.245834 0.151870 0.040936 0.159782 0.00000 6.21487000e-01 8.01359986e-01 1.81419190e-01 4.75136190e+01 1.97097135e-01 4.64953786e+01 1.38778884e+00 -4.50746292e+00 3.27208805e+01 -8.6708 -6.8111 -0.0009 -0.0006 0.0007 10.2859 50.4735 216.3674 223.6825 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 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 50.4433 216.3669 223.6792 281.2976 319.2988 368.1481 467.1902 575.5788 607.2550 700.5065 771.9901 899.9275 1015.6654 1048.3056 1076.0985 1116.7317 1232.7464 1284.6096 1308.9725 1378.7585 1391.9030 1464.2620 1474.3147 1646.1134 2996.2803 3039.5069 3101.3873 3111.6637 3491.9052 3512.6828 5.9702 3.0005 1.0952 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