Gaussian 09 GINC-KIMIK2032 CBGUSER 000257878 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20773.inp" -scrdir="/scratch/" chk=000257878.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 000257878 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 11 17 12 18 4 5 19 6 20 7 9 8 10 13 21 14 22 15 23 16 24 13 15 14 16 25 26 27 28 29 30 31 32 33 34 1.3815 1.4464 1.3815 1.4464 1.4359 1.4501 1.033 1.4501 1.0329 1.4041 1.4134 1.4041 1.4134 1.3993 1.0883 1.3993 1.0883 1.3866 1.0927 1.3866 1.0927 1.3973 1.4119 1.3973 1.4119 1.0847 1.0847 1.0885 1.0885 1.0935 1.0937 1.0979 1.0979 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 11 12 4 4 5 3 3 6 3 3 7 4 4 8 5 5 13 6 6 14 5 5 15 6 6 16 1 1 13 2 2 14 7 7 11 8 8 12 9 9 11 10 10 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 19 19 6 20 20 7 9 9 8 10 10 13 21 21 14 22 22 15 23 23 16 24 24 13 15 15 14 16 16 11 25 25 12 26 26 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.6657 117.6643 112.4494 111.3382 111.2083 112.4532 111.3404 111.2102 118.0872 121.4601 120.1532 118.0806 121.4679 120.1521 120.3215 120.6947 118.9797 120.3219 120.6935 118.9806 119.9889 119.8256 120.1848 119.9895 119.8259 120.1839 125.7933 112.5145 121.6919 125.7929 112.5151 121.6916 118.7306 119.6028 121.6666 118.7309 119.603 121.6661 119.1092 121.5385 119.3523 119.1093 121.5377 119.3529 110.3917 110.4038 101.7771 111.9557 110.9442 110.9302 101.777 110.392 110.4033 110.9444 110.9303 111.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 18 18 12 12 12 5 5 19 19 4 4 19 19 3 3 20 20 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 17 17 17 12 12 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 29 30 31 14 16 32 33 34 6 20 6 20 7 9 7 9 8 10 8 10 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 11 25 11 25 12 26 12 26 11 27 11 27 12 28 12 28 7 25 7 25 9 27 9 27 8 26 8 26 10 28 10 28 -0.9007 179.3186 62.5515 -61.7718 -179.6047 -0.8931 179.3251 -179.6112 62.5448 -61.7785 -114.5455 119.8814 119.8886 -5.6846 -153.007 33.2713 -27.3704 158.9079 -153.0819 33.1948 -27.438 158.8387 -172.9863 6.2693 0.8206 -179.9238 173.1638 -7.1381 -0.43 179.2681 -172.9911 6.2635 0.8179 -179.9275 173.1668 -7.1342 -0.4283 179.2708 -0.6343 179.449 -179.9026 0.1807 -0.6327 179.4495 -179.9 0.1823 -0.1297 179.973 -179.8267 0.276 -0.1295 179.9732 -179.8274 0.2753 -179.6929 0.222 0.069 179.9839 -179.8956 0.0039 0.3135 -179.787 -179.6937 0.2223 0.0694 179.9853 -179.8959 0.0037 0.3121 -179.7883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8249 LenP2D= 26700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00801 0.00948 0.01029 0.01036 0.01078 0.01298 0.01685 0.01719 0.01921 0.01936 0.01958 0.01970 0.02011 0.02040 0.02052 0.02065 0.02067 0.02077 0.02092 0.02098 0.02107 0.02112 0.02121 0.02157 0.02182 0.02222 0.09895 0.09927 0.10563 0.10576 0.15181 0.15855 0.15953 0.15973 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16034 0.16042 0.16150 0.16548 0.21512 0.22000 0.22013 0.22321 0.22969 0.23369 0.23609 0.24000 0.24874 0.24998 0.25000 0.25000 0.25342 0.29429 0.33861 0.33918 0.34065 0.34394 0.34407 0.34409 0.34499 0.34596 0.34987 0.35002 0.35008 0.35153 0.35437 0.35450 0.37170 0.38231 0.38723 0.39311 0.40809 0.41003 0.41327 0.41358 0.41639 0.42334 0.44235 0.44345 0.44671 0.44868 0.45234 0.45740 0.47197 0.47311 0.48829 0.50009 0.51674 RFO step: Lambda=-2.15945237D-08. 1 2 3 0.00155859 0.00000116 0.00000000 0.00001084 0.00001084 0.00001084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A55 A56 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 2.66722 2.76074 2.66722 2.76075 2.61482 2.67787 1.93139 2.67790 1.93141 2.67997 2.68779 2.67997 2.68778 2.67022 2.07410 2.67022 2.07410 2.65681 2.06716 2.65680 2.06715 2.67590 2.67606 2.67590 2.67606 2.06802 2.06801 2.06824 2.06824 2.09494 2.09488 2.07924 2.07924 2.09494 2.09488 2.04266 2.04267 2.14804 2.05083 2.07994 2.14798 2.05084 2.07987 2.08697 2.12022 2.07594 2.08695 2.12023 2.07595 2.10914 2.09135 2.08269 2.10914 2.09135 2.08269 2.09836 2.08751 2.09723 2.09836 2.08749 2.09726 2.18019 2.01641 2.08658 2.18020 2.01640 2.08659 2.09075 2.07649 2.11594 2.09075 2.07651 2.11592 2.10558 2.10909 2.06849 2.10558 2.10909 2.06849 1.94650 1.94625 1.83768 1.90795 1.91207 1.91209 1.83768 1.94650 1.94625 1.91207 1.91209 1.90795 -0.00864 3.13156 1.07364 -1.06487 -3.13716 -0.00865 3.13155 -3.13719 1.07360 -1.06490 -1.50405 1.53472 1.53606 -1.70836 -3.12673 0.00288 0.11797 -3.03561 -3.12727 0.00225 0.11878 -3.03489 3.13101 -0.00803 0.00110 -3.13794 -3.12765 0.02747 0.00203 -3.12604 3.13092 -0.00810 0.00110 -3.13792 -3.12757 0.02752 0.00202 -3.12608 -0.00411 3.14018 3.13495 -0.00395 -0.00411 3.14018 3.13493 -0.00397 -0.00215 -3.13696 3.12584 -0.00897 -0.00214 -3.13696 3.12589 -0.00893 -3.13907 -0.00024 0.00397 -3.14038 -3.14114 -0.00618 -0.00087 3.13410 -3.13907 -0.00024 0.00397 -3.14038 -3.14115 -0.00618 -0.00088 3.13410 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00012 0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00013 -0.00018 0.00004 -0.00013 -0.00018 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00005 0.00003 -0.00006 0.00002 0.00003 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00013 0.00021 -0.00007 -0.00006 -0.00007 0.00013 0.00021 -0.00007 -0.00006 -0.00006 0.00137 0.00020 0.00020 -0.00097 -0.00061 -0.00059 0.00058 0.00060 -0.00060 -0.00058 0.00059 0.00061 -0.00004 -0.00005 -0.00006 -0.00007 0.00005 0.00006 0.00007 0.00008 -0.00004 -0.00004 -0.00006 -0.00006 0.00005 0.00006 0.00007 0.00008 0.00003 0.00008 0.00003 0.00009 0.00002 0.00008 0.00003 0.00009 -0.00006 -0.00003 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00004 0.00008 0.00002 -0.00001 -0.00007 -0.00005 -0.00008 0.00002 0.00000 0.00008 0.00002 -0.00001 -0.00007 -0.00005 -0.00008 0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00007 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00002 0.00001 0.00003 0.00038 0.00027 -0.00041 -0.00042 -0.00038 0.00038 0.00026 -0.00038 -0.00040 -0.00042 0.00080 -0.00046 -0.00048 -0.00174 -0.00051 -0.00068 0.00079 0.00062 -0.00050 -0.00067 0.00078 0.00062 -0.00005 -0.00004 0.00011 0.00012 0.00010 0.00007 -0.00007 -0.00009 -0.00005 -0.00004 0.00011 0.00012 0.00010 0.00007 -0.00007 -0.00009 -0.00009 -0.00011 -0.00010 -0.00012 -0.00009 -0.00011 -0.00010 -0.00012 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00009 -0.00007 0.00003 0.00005 0.00012 0.00012 0.00001 0.00001 -0.00009 -0.00007 0.00003 0.00005 0.00012 0.00012 0.00001 0.00001 -0.00008 0.00003 -0.00008 0.00003 -0.00014 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00007 -0.00014 -0.00015 0.00007 -0.00014 -0.00015 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00051 0.00048 -0.00047 -0.00048 -0.00045 0.00051 0.00048 -0.00045 -0.00047 -0.00047 0.00218 -0.00026 -0.00028 -0.00272 -0.00112 -0.00127 0.00137 0.00123 -0.00111 -0.00125 0.00137 0.00123 -0.00009 -0.00009 0.00005 0.00005 0.00015 0.00014 0.00001 -0.00001 -0.00009 -0.00008 0.00005 0.00006 0.00015 0.00013 0.00000 -0.00001 -0.00007 -0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00006 0.00004 0.00003 0.00001 2.66714 2.76077 2.66714 2.76077 2.61468 2.67791 1.93138 2.67793 1.93140 2.67997 2.68779 2.67997 2.68778 2.67023 2.07409 2.67023 2.07409 2.65681 2.06716 2.65681 2.06715 2.67589 2.67607 2.67589 2.67608 2.06802 2.06801 2.06823 2.06823 2.09492 2.09487 2.07923 2.07923 2.09492 2.09487 2.04270 2.04271 2.14811 2.05069 2.07979 2.14805 2.05070 2.07973 2.08695 2.12025 2.07592 2.08693 2.12026 2.07593 2.10915 2.09136 2.08268 2.10915 2.09136 2.08268 2.09838 2.08755 2.09717 2.09838 2.08753 2.09720 2.18020 2.01643 2.08656 2.18021 2.01641 2.08656 2.09077 2.07648 2.11593 2.09076 2.07650 2.11591 2.10559 2.10907 2.06850 2.10559 2.10908 2.06850 1.94647 1.94622 1.83767 1.90799 1.91210 1.91209 1.83767 1.94647 1.94622 1.91210 1.91209 1.90799 -0.00812 3.13204 1.07317 -1.06535 -3.13761 -0.00814 3.13202 -3.13764 1.07313 -1.06538 -1.50187 1.53446 1.53578 -1.71108 -3.12785 0.00161 0.11934 -3.03439 -3.12837 0.00100 0.12015 -3.03366 3.13092 -0.00812 0.00115 -3.13789 -3.12750 0.02761 0.00204 -3.12605 3.13083 -0.00818 0.00115 -3.13786 -3.12742 0.02765 0.00203 -3.12609 -0.00417 3.14016 3.13488 -0.00398 -0.00417 3.14016 3.13485 -0.00400 -0.00220 -3.13698 3.12581 -0.00897 -0.00219 -3.13698 3.12586 -0.00894 -3.13908 -0.00029 0.00399 -3.14040 -3.14108 -0.00614 -0.00084 3.13410 -3.13908 -0.00029 0.00400 -3.14040 -3.14109 -0.00614 -0.00084 3.13410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000009 0.004206 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.167503e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 11 17 12 18 4 5 19 6 20 7 9 8 10 13 21 14 22 15 23 16 24 13 15 14 16 25 26 27 28 29 30 31 32 33 34 1.4114 1.4609 1.4114 1.4609 1.3837 1.4171 1.022 1.4171 1.0221 1.4182 1.4223 1.4182 1.4223 1.413 1.0976 1.413 1.0976 1.4059 1.0939 1.4059 1.0939 1.416 1.4161 1.416 1.4161 1.0943 1.0943 1.0945 1.0945 1.1086 1.1086 1.1003 1.1003 1.1086 1.1086 -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 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 A55 A56 11 12 4 4 5 3 3 6 3 3 7 4 4 8 5 5 13 6 6 14 5 5 15 6 6 16 1 1 13 2 2 14 7 7 11 8 8 12 9 9 11 10 10 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 19 19 6 20 20 7 9 9 8 10 10 13 21 21 14 22 22 15 23 23 16 24 24 13 15 15 14 16 16 11 25 25 12 26 26 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.0359 117.0365 123.0733 117.5038 119.1716 123.0699 117.5042 119.1679 119.5744 121.4796 118.9425 119.5733 121.4801 118.943 120.845 119.8254 119.3294 120.8449 119.8255 119.3294 120.2274 119.6058 120.1623 120.2272 119.6042 120.1641 124.9159 115.5319 119.5522 124.9162 115.5312 119.5526 119.7914 118.9743 121.2342 119.791 118.9754 121.2334 120.641 120.842 118.5159 120.6409 120.8421 118.5159 111.526 111.5119 105.2912 109.3176 109.5534 109.5549 105.2911 111.5261 111.512 109.5534 109.5548 109.3176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 17 17 11 11 11 18 18 12 12 12 5 5 19 19 4 4 19 19 3 3 20 20 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 11 11 17 17 17 12 12 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 29 30 31 14 16 32 33 34 6 20 6 20 7 9 7 9 8 10 8 10 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 11 25 11 25 12 26 12 26 11 27 11 27 12 28 12 28 7 25 7 25 9 27 9 27 8 26 8 26 10 28 10 -0.4949 179.4251 61.5148 -61.0124 -179.746 -0.4954 179.4244 -179.7479 61.5129 -61.0145 -86.1755 87.9331 88.0095 -97.8819 -179.1484 0.1648 6.7589 -173.9279 -179.1793 0.1288 6.8055 -173.8864 179.3936 -0.4602 0.063 -179.7909 -179.2011 1.5738 0.1163 -179.1087 179.3887 -0.4639 0.063 -179.7896 -179.1963 1.5766 0.116 -179.1111 -0.2353 179.9193 179.6193 -0.2262 -0.2353 179.9191 179.6181 -0.2276 -0.1232 -179.7345 179.0975 -0.5138 -0.1226 -179.7345 179.1001 -0.5117 -179.8556 -0.0138 0.2274 -179.9308 -179.9743 -0.3541 -0.0498 179.5705 -179.8556 -0.0135 0.2276 -179.9303 -179.9747 -0.354 -0.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.142849 0.000000 5.599351 6.326967 0.000000 6.326935 5.599338 1.435883 0.000000 4.154940 7.141648 1.450122 2.398930 0.000000 7.141592 4.154951 2.398957 1.450090 3.399080 0.000000 3.713980 8.394294 2.447806 3.646701 1.404132 4.699867 0.000000 8.393608 3.713972 3.646944 2.447706 4.699687 1.404146 6.001445 0.000000 3.609571 6.907033 2.497991 2.832932 1.413403 3.560838 2.441942 4.784808 0.000000 6.907757 3.609576 2.832720 2.498049 3.561127 1.413392 4.785528 2.441932 3.559663 0.000000 1.381500 9.106349 4.224519 5.011054 2.779916 5.878662 2.406286 7.157435 2.412659 5.724367 0.000000 9.106276 1.381503 5.011095 4.224496 5.878689 2.779923 7.157986 2.406278 5.723691 2.412653 7.996265 0.000000 2.473650 9.306075 3.737087 4.807688 2.431775 5.808529 1.399308 7.125477 2.820636 5.750414 1.397289 8.130064 0.000000 9.305428 2.473648 4.807872 3.737004 5.808382 2.431780 7.125678 1.399295 5.749556 2.820623 8.129573 1.397289 8.194352 0.000000 2.322923 7.976315 3.757727 4.206586 2.424738 4.915722 2.811809 6.118148 1.386558 4.764718 1.411946 6.885722 2.453351 7.013545 0.000000 7.976928 2.322924 4.206461 3.757761 4.915949 2.424739 6.118967 2.811797 4.764422 1.386561 6.886298 1.411933 7.014474 2.453337 5.857032 0.000000 1.446386 11.378853 6.487928 7.386180 5.075493 8.281227 4.271025 9.574255 4.827237 8.048543 2.419945 10.330979 2.874153 10.533550 3.662139 9.153741 0.000000 11.378397 1.446381 7.386262 6.487849 8.281142 5.075470 9.574738 4.270973 8.047612 4.827214 10.330678 2.419925 10.533891 2.874113 9.152789 3.662121 12.646871 0.000000 6.081667 7.030703 1.032965 2.051385 2.062437 3.098846 2.553006 4.165423 3.332949 3.675268 4.704798 5.710739 3.944738 5.386216 4.479142 5.000060 6.800821 8.022743 0.000000 7.030619 6.081652 2.051393 1.032942 3.098782 2.062414 4.164891 2.553134 3.675677 3.332824 5.710632 4.704786 5.385782 3.944811 5.000319 4.479049 8.022493 6.800814 2.189726 0.000000 4.611334 8.798772 2.667336 3.984974 2.171666 5.057146 1.088315 6.306734 3.432775 5.220910 3.389936 7.551039 2.148993 7.463251 3.900114 6.552985 4.931343 9.952680 2.354779 4.321326 0.000000 8.797617 4.611331 3.985324 2.667169 5.056808 2.171665 6.306411 1.088315 5.220068 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85939 0.94310 0.89220 0.99255 1.24836 1.20983 0.15598 0.42358 0.40608 1.13228 0.85939 0.94310 0.89220 0.99264 1.24836 1.20973 0.15609 0.42353 0.40602 1.15942 0.83080 0.84084 0.82491 0.96072 1.02462 1.02715 0.18345 0.32083 0.22609 1.15942 0.83080 0.84083 0.82487 0.96072 1.02499 1.02681 0.18344 0.32123 0.22568 1.17440 0.81404 0.76706 0.32849 0.84090 0.86485 0.86820 -0.10519 -0.00153 0.04120 1.17440 0.81404 0.76706 0.32851 0.84083 0.86484 0.86828 -0.10492 -0.00140 0.04097 1.17429 0.81409 0.74341 0.55134 0.90474 0.85196 0.89015 0.10412 0.21491 0.20696 1.17429 0.81409 0.74341 0.55134 0.90471 0.85190 0.89024 0.10421 0.21481 0.20695 1.17433 0.81410 0.75193 0.51374 0.94195 0.84144 0.85584 0.12154 0.18261 0.08618 1.17433 0.81410 0.75192 0.51374 0.94190 0.84140 0.85595 0.12145 0.18282 0.08603 1.17441 0.81404 0.77608 0.28712 0.82390 0.88043 0.85318 -0.06685 0.09126 0.03979 1.17441 0.81404 0.77608 0.28712 0.82382 0.88045 0.85325 -0.06672 0.09131 0.03961 1.17428 0.81414 0.74626 0.50223 0.92953 0.85518 0.87411 0.13495 0.21404 0.10636 1.17428 0.81414 0.74626 0.50223 0.92949 0.85515 0.87418 0.13495 0.21419 0.10622 1.17433 0.81406 0.74980 0.54326 0.90139 0.84300 0.89387 0.04323 0.21201 0.19872 1.17433 0.81406 0.74980 0.54326 0.90137 0.84292 0.89398 0.04328 0.21197 0.19869 1.17432 0.81429 0.75113 0.67786 0.76038 0.92009 0.97269 0.09875 0.16454 0.20742 1.17432 0.81429 0.75113 0.67785 0.76054 0.91996 0.97266 0.09884 0.16445 0.20741 0.50304 0.23311 0.50304 0.23308 0.51972 0.25901 0.51972 0.25898 0.51275 0.21695 0.51274 0.21691 0.51984 0.23712 0.51984 0.23712 0.51402 0.23098 0.51402 0.23099 0.51763 0.26380 0.51741 0.26285 0.51464 0.24331 0.51464 0.24331 0.51763 0.26381 0.51741 0.26285 0.0017 -0.0015 -3.3549 3.3549 -75.7410 -107.3802 -96.9824 -15.0949 0.0074 0.0098 17.6269 -14.0124 -3.6145 -15.0949 0.0074 0.0098 0.1456 0.0298 -42.1336 0.0040 0.0776 4.4677 0.0170 -0.0235 -1.2469 6.5076 -6878.0757 -400.4117 -822.2485 -218.0191 -0.0181 204.3095 -0.2163 -0.2991 -0.2015 -1555.6437 -1653.0280 -192.3879 -0.0565 -0.1773 37.9175 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 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.982358 0.000000 5.668653 6.519719 0.000000 6.519767 5.668653 1.383704 0.000000 4.251704 7.123099 1.417070 2.462274 0.000000 7.123070 4.251694 2.462245 1.417082 3.349420 0.000000 3.773973 8.217334 2.450117 3.738293 1.418181 4.623499 0.000000 8.216966 3.773973 3.738270 2.450113 4.623347 1.418180 5.960971 0.000000 3.698574 6.979265 2.477108 2.915394 1.422317 3.535322 2.446733 4.581033 0.000000 6.979637 3.698567 2.915344 2.477123 3.535534 1.422314 4.581504 2.446736 3.780339 0.000000 1.411433 8.948163 4.260572 5.159460 2.843716 5.826151 2.447446 6.979938 2.451811 5.739452 0.000000 8.948137 1.411434 5.159416 4.260573 5.826168 2.843706 6.980254 2.447442 5.739094 2.451810 7.830339 0.000000 2.507028 9.063761 3.749418 4.922959 2.462265 5.719850 1.413020 7.012963 2.831141 5.584239 1.416025 7.897840 0.000000 9.063430 2.507032 4.922932 3.749419 5.719741 2.462264 7.013073 1.413021 5.583741 2.831148 7.897571 1.416025 7.998913 0.000000 2.391752 7.953331 3.756252 4.320469 2.452142 4.873158 2.816532 5.876250 1.405922 4.940607 1.416110 6.819338 2.447148 6.773183 0.000000 7.953653 2.391745 4.320420 3.756260 4.873321 2.452135 5.876744 2.816533 4.940474 1.405921 6.819643 1.416111 6.773702 2.447154 5.973500 0.000000 1.460922 11.100794 6.531714 7.554935 5.145930 8.221210 4.301632 9.407324 4.899998 7.987863 2.449691 10.080499 2.889408 10.269995 3.723625 8.982528 0.000000 11.100544 1.460924 7.554912 6.531734 8.221164 5.145942 9.407585 4.301656 7.987370 4.900007 10.080320 2.449702 10.270163 2.889431 8.982014 3.723628 12.290769 0.000000 6.237943 6.881568 1.022048 2.065286 2.112951 3.011405 2.640228 4.276698 3.389010 3.294275 4.832826 5.560987 4.047273 5.404194 4.561565 4.654366 6.925642 7.956004 0.000000 6.880845 6.237901 2.065299 1.022058 3.010975 2.112932 4.276285 2.640201 3.293649 3.388981 5.560312 4.832784 5.403635 4.047241 4.653659 4.561528 7.955295 6.925624 2.699477 0.000000 4.672031 8.579680 2.678185 4.060974 2.182710 4.981686 1.097569 6.348581 3.444022 4.901620 3.438343 7.347999 2.172699 7.407570 3.914080 6.202987 4.955661 9.797549 2.430583 4.616875 0.000000 8.579080 4.672036 4.060961 2.678169 4.981426 2.182710 6.348402 1.097568 4.901064 3.444023 7.347476 3.438341 7.407240 2.172701 6.202343 3.914080 9.797021 4.955692 4.617123 2.430566 6.737535 0.000000 4.563647 6.320008 2.715111 2.591735 2.181024 2.991391 3.438395 3.789064 1.093892 3.462082 3.442555 5.074790 3.924955 4.767958 2.172252 4.505322 5.860961 7.200745 3.726749 2.843109 4.349225 4.049411 0.000000 6.320776 4.563657 2.591643 2.715100 2.991804 2.181004 3.789760 3.438386 3.462396 1.093891 5.075520 3.442567 4.768764 3.924962 4.505837 2.172270 7.201604 5.860981 2.843661 3.726695 4.050087 4.349208 3.471656 0.000000 2.800137 9.962076 4.614988 5.872864 3.443950 6.686016 2.166186 8.015297 3.925305 6.472145 2.193125 8.827317 1.094347 8.990285 3.448376 7.639159 2.590713 11.213616 4.733886 6.361326 2.480764 8.423289 5.019098 5.574801 0.000000 9.961554 2.800129 5.872849 4.614995 6.685846 3.443955 8.015328 2.166198 6.471551 3.925310 8.826892 2.193115 8.990163 1.094344 7.638489 3.448374 11.213264 2.590727 6.361862 4.733869 8.423566 2.480785 5.573927 5.019102 10.001657 0.000000 2.565993 8.130661 4.652565 4.993153 3.449889 5.397081 3.910828 6.217541 2.179954 5.491724 2.164036 7.080796 3.430047 7.009063 1.094464 6.369285 4.022604 9.066720 5.528923 5.237873 5.008335 6.504187 2.516671 5.194875 4.344290 7.786855 0.000000 8.131242 2.565981 4.993103 4.652577 5.397338 3.449883 6.218191 3.910830 5.491710 2.179954 7.081325 2.164038 7.009804 3.430052 6.369461 1.094464 9.067532 4.022595 5.238619 5.528887 6.504976 5.008336 5.194451 2.516701 7.787782 4.344283 6.761652 0.000000 2.133493 11.638098 6.525738 7.619784 5.199481 8.449111 4.224835 9.654307 5.134680 8.339131 2.775560 10.536372 2.874418 10.628404 4.096282 9.443829 1.108595 12.817677 6.838072 7.939188 4.743764 9.960804 6.138167 7.545552 2.379203 11.569846 4.526124 9.603716 0.000000 2.133295 10.873729 6.523616 7.619321 5.193354 8.191736 4.222858 9.447325 5.125557 7.785425 2.771737 9.912041 2.873638 10.237470 4.088004 8.722026 1.108563 12.136974 6.812550 8.142907 4.745809 9.940895 6.123208 6.907281 2.384916 11.228847 4.514384 8.690663 1.808584 0.000000 2.047623 11.822010 7.534031 8.490543 6.129895 9.108372 5.370792 10.239856 5.728248 8.866211 3.331721 10.854284 3.964142 11.056125 4.439292 9.793027 1.100286 12.983738 7.977815 8.861648 6.053362 10.620526 6.611183 8.116477 3.684099 11.969138 4.499107 9.848679 1.804463 1.804454 0.000000 11.821840 2.047624 8.490508 7.534044 9.108351 6.129898 10.240170 5.370812 8.865748 5.728246 10.854173 3.331727 11.056368 3.964162 9.792559 4.439286 12.983843 1.100286 8.862381 7.977791 10.621110 6.053392 8.115633 6.611194 11.969587 3.684114 9.847907 4.499086 13.565397 12.776824 13.645407 0.000000 11.637872 2.133496 7.619818 6.525730 8.449104 5.199481 9.654625 4.224839 8.338657 5.134687 10.536222 2.775561 10.628619 2.874417 9.443333 4.096287 12.817709 1.108595 7.939943 6.838113 9.961413 4.743768 7.544705 6.138179 11.570254 2.379186 9.602913 4.526126 13.267688 12.677373 13.565318 1.804463 0.000000 10.873207 2.133298 7.619273 6.523685 8.191580 5.193400 9.447403 4.222923 7.784820 5.125590 9.911630 2.771767 10.237403 2.873699 8.721329 4.088022 12.136667 1.108563 8.143525 6.812503 9.941233 4.745890 6.906361 6.123252 11.228930 2.384978 8.689658 4.514380 12.677026 12.072722 12.776399 1.804454 1.808584 0.000000 1.0248256 0.1481664 0.1393364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8302 LenP2D= 26780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.38D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.657569142001 -801.755454788833 -0.097885646831 -801.903820407467 -0.148365618635 -801.905710108191 -0.001889700723 -801.914300163329 -0.008590055138 -801.915267625328 -0.000967461999 -801.915290811203 -0.000023185874 -801.915297322169 -0.000006510966 -801.915204451416 0.000092870753 -801.915204589505 -0.000000138089 -801.915204675752 -0.000000086247 -801.915204821281 -0.000000145529 -801.915204828373 -0.000000007091 -801.915204828502 -0.000000000130 -801.915204828564 -0.000000000062 -801.915204828589 -0.000000000024 -801.915204829 16 7.986966501980e+02 -4.274662184990e+03 1.471790968347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69987670e-04 -6.01895715e-04 -1.31993210e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007072055 0.004321661 0.009410662 -0.007074629 -0.004309202 0.009412116 0.024745409 0.010657011 -0.000651061 -0.024731076 -0.010666252 -0.000620016 -0.010281435 -0.011074450 -0.010141088 0.010265183 0.011057062 -0.010157205 -0.002112605 -0.001363620 -0.001494939 0.002115059 0.001356825 -0.001498739 -0.014729398 0.002920104 -0.001783661 0.014737137 -0.002931885 -0.001774990 -0.004984500 0.009210579 0.010128180 0.004975976 -0.009209710 0.010141856 0.004447879 -0.002257030 -0.001916327 -0.004451491 0.002258779 -0.001921059 0.002465323 -0.001381572 -0.002647500 -0.002464643 0.001382982 -0.002647080 -0.000233691 0.008657920 0.011400460 0.000226105 -0.008647861 0.011409694 -0.002414199 -0.005172302 0.003686792 0.002413200 0.005186585 0.003663822 -0.001435764 -0.003660699 -0.004939805 0.001438833 0.003656774 -0.004942351 -0.000977871 -0.000134739 -0.001426115 0.000979739 0.000132477 -0.001429984 0.005654653 -0.002713288 -0.001543497 -0.005650199 0.002716553 -0.001546353 0.001321035 0.001563569 0.002641289 -0.001323030 -0.001560340 0.002642250 0.006063282 -0.000810189 -0.007792671 0.002716646 -0.009306544 -0.001349883 0.007328570 -0.003935436 -0.001578775 -0.007326759 0.003939801 -0.001582173 -0.006062131 0.000807787 -0.007794310 -0.002712664 0.009308648 -0.001357535 0.024745409 0.006744871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.935178710272 -801.935193674076 -0.000014963804 -801.935193513890 0.000000160186 -801.935193761118 -0.000000247228 -801.935193771969 -0.000000010851 -801.935193775729 -0.000000003760 -801.935193775812 -0.000000000084 -801.935193775848 -0.000000000035 -801.935193776 8 7.979550511690e+02 -4.260786873378e+03 1.465182922427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.779713 -18.779709 -14.038086 -14.038034 -9.948317 -9.948313 -9.943135 -9.943133 -9.939791 -9.939784 -9.901419 -9.901415 -9.900430 -9.900426 -9.895604 -9.895597 -9.895188 -9.895183 -0.954277 -0.954272 -0.921880 -0.793135 -0.764526 -0.735185 -0.679641 -0.672235 -0.669851 -0.657417 -0.626368 -0.608350 -0.559169 -0.553945 -0.539239 -0.523966 -0.489413 -0.483885 -0.482640 -0.459465 -0.457299 -0.418008 -0.408616 -0.403201 -0.403178 -0.395352 -0.395103 -0.373448 -0.372082 -0.364825 -0.361012 -0.347862 -0.346892 -0.337120 -0.334116 -0.309736 -0.305575 -0.292855 -0.290345 -0.270931 -0.270821 -0.229833 -0.228181 -0.220796 -0.217715 -0.160120 -0.155187 -0.034939 -0.028507 -0.004788 -0.003089 0.050472 0.051496 0.056343 0.077566 0.097234 0.097599 0.098177 0.102974 0.115660 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1.474732 1.485859 1.557029 1.798254 1.798814 22.271557 22.293916 22.520236 22.520246 22.536309 22.552950 22.581340 22.589916 22.634684 22.638009 22.706433 22.723457 22.781287 22.785384 31.486651 31.555920 41.570359 41.570771 29.116682 29.116683 22.048656 22.047315 15.957262 15.957286 15.958429 15.958429 15.956703 15.956905 15.955206 15.955309 15.954985 15.955081 15.954966 15.955066 15.954864 15.954925 2.534702 2.534780 1.975122 1.703959 1.572273 1.752867 1.676083 1.604472 1.661564 1.697882 1.666038 1.752077 1.411226 1.473758 1.729906 1.600845 1.502401 1.207662 1.202430 1.713278 1.770079 1.418897 1.433706 1.144071 1.144200 1.241717 1.262747 1.246656 1.236294 1.286084 1.324635 1.600661 1.617736 1.073744 1.089344 1.452038 1.497355 1.453185 1.473073 2.072201 2.066840 1.773882 1.737537 1.142524 1.213284 1.747291 1.769667 1.335288 1.396076 1.705145 1.717008 1.823371 1.828570 1.745686 1.345682 1.220321 1.300309 1.185752 1.280079 1.783850 1.789932 1.976576 1.411690 1.312307 1.295917 1.473897 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57.408908 57.390700 57.390874 57.408830 57.408319 57.407926 57.408481 57.392298 57.392323 57.397071 57.397346 57.382015 57.382151 80.092616 80.044766 105.841402 105.841421 7.979550511690D+02 PT3166.600S 2018-02-22T16:54:42.000+01:00 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 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263351 -0.263353 -0.398836 -0.398803 0.407586 0.407386 -0.455969 -0.455946 -0.283667 -0.283630 0.326643 0.326625 -0.351086 -0.351096 -0.373668 -0.373651 -0.541463 -0.541468 0.263851 0.263876 0.221274 0.221297 0.270300 0.270347 0.243040 0.243040 0.254999 0.254996 0.218568 0.219741 0.242058 0.242055 0.218565 0.219739 0.00000 -9.94831 -9.94313 -9.94313 -9.93979 -9.93978 -9.90142 -9.90141 -9.90043 -9.90043 -9.89560 -9.89560 -9.89519 -9.89518 -0.95428 -0.95427 -0.92188 -0.79314 -0.76453 -0.73519 -0.67964 -0.67224 -0.66985 -0.65742 -0.62637 -0.60835 -0.55917 -0.55395 -0.53924 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85937 0.94470 0.90266 1.01556 1.20133 1.21164 0.20250 0.38947 0.41078 1.13233 0.85937 0.94470 0.90266 1.01559 1.20139 1.21155 0.20254 0.38946 0.41074 1.15900 0.83136 0.80380 0.73896 0.94831 1.03436 1.13440 0.20429 0.23502 0.34969 1.15901 0.83136 0.80381 0.73897 0.94826 1.03454 1.13423 0.20426 0.23512 0.34955 1.17441 0.81409 0.76758 0.30916 0.84288 0.89435 0.83129 -0.05808 -0.05974 0.00288 1.17441 0.81409 0.76758 0.30918 0.84286 0.89427 0.83139 -0.05798 -0.05938 0.00244 1.17431 0.81414 0.74136 0.55740 0.88323 0.87903 0.87162 0.11701 0.18064 0.23110 1.17431 0.81414 0.74136 0.55740 0.88322 0.87894 0.87172 0.11706 0.18067 0.23104 1.17433 0.81415 0.74782 0.52334 0.91549 0.87002 0.84616 0.14522 0.16972 0.14679 1.17433 0.81415 0.74782 0.52333 0.91547 0.86996 0.84623 0.14517 0.16992 0.14660 1.17444 0.81409 0.77199 0.31133 0.81455 0.90404 0.81900 -0.03127 0.01734 0.09276 1.17444 0.81409 0.77199 0.31133 0.81451 0.90402 0.81907 -0.03122 0.01748 0.09256 1.17433 0.81416 0.74683 0.51905 0.90867 0.87286 0.85158 0.13137 0.16187 0.14086 1.17433 0.81416 0.74683 0.51905 0.90866 0.87280 0.85166 0.13136 0.16209 0.14066 1.17436 0.81410 0.74979 0.54855 0.88135 0.87648 0.86524 0.05323 0.18291 0.19561 1.17436 0.81410 0.74979 0.54854 0.88134 0.87633 0.86539 0.05324 0.18292 0.19558 1.17435 0.81433 0.74760 0.68416 0.78980 0.87626 0.96911 0.11607 0.15395 0.21240 1.17435 0.81433 0.74760 0.68416 0.78987 0.87617 0.96913 0.11612 0.15387 0.21243 0.49627 0.21167 0.49627 0.21170 0.51528 0.26861 0.51528 0.26860 0.51378 0.22839 0.51378 0.22838 0.51616 0.24795 0.51617 0.24795 0.51196 0.24277 0.51196 0.24277 0.51199 0.27254 0.51189 0.27181 0.51343 0.24483 0.51343 0.24483 0.51199 0.27254 0.51189 0.27181 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 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270335 -0.270340 -0.439174 -0.439109 0.481184 0.481138 -0.449852 -0.449861 -0.353036 -0.352983 0.311726 0.311727 -0.321580 -0.321588 -0.341609 -0.341599 -0.538019 -0.538018 0.292064 0.292033 0.216115 0.216119 0.257835 0.257839 0.235890 0.235889 0.245275 0.245274 0.215463 0.216299 0.241736 0.241735 0.215463 0.216298 0.00000 5.31800919e-04 -2.58849222e-04 -9.08010271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 -0.0007 -2.3079 2.3079 -83.2213 -100.6199 -103.4265 -19.1244 0.0086 -0.0016 12.5346 -4.8640 -7.6706 -19.1244 0.0086 -0.0016 0.0807 0.0041 -5.6951 0.0077 0.0537 41.2441 0.0336 0.0059 -5.1228 -1.1482 -6794.4028 -498.5090 -978.3170 -390.6339 0.0887 115.4984 -0.1408 -0.2497 -0.2528 -1513.7369 -1587.4936 -211.1666 -0.0557 -0.1602 -0.5527 0 -801.9351938 9.75E-9 1.308E-5 9.3191566,-3.6162503,-5.7029062,-14.2185475,0.0064017,-0.0011811 C01 [X(C14H16N2O2)] 0.0005318 -0.0002588 -0.9080103 @ -0.000020989 -0.000000328 -0.000002347 0.000020965 0.000000187 -0.000002421 -0.000049721 0.000051371 -0.000007998 0.000049334 -0.000050935 -0.000007215 -0.000016025 0.000006452 -0.000010393 0.000016491 -0.000006556 -0.000010749 -0.000003152 0.000000287 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-0.000014600 0.000003144 228.16199999999986 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257878 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21567.inp" -scrdir="/scratch/" chk=000257878-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 000257878 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000058 0.000022 0.058646 0.026925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.7137148150 212 496 212 65 65 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 34 34 34 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 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.982357 0.000000 5.668653 6.519719 0.000000 6.519767 5.668653 1.383703 0.000000 4.251705 7.123098 1.417070 2.462274 0.000000 7.123071 4.251693 2.462245 1.417082 3.349420 0.000000 3.773972 8.217333 2.450118 3.738293 1.418181 4.623500 0.000000 8.216966 3.773972 3.738270 2.450113 4.623346 1.418179 5.960971 0.000000 3.698574 6.979264 2.477108 2.915394 1.422317 3.535322 2.446733 4.581033 0.000000 6.979637 3.698567 2.915344 2.477123 3.535534 1.422314 4.581505 2.446736 3.780339 0.000000 1.411433 8.948162 4.260573 5.159460 2.843716 5.826151 2.447446 6.979938 2.451811 5.739451 0.000000 8.948138 1.411433 5.159417 4.260574 5.826168 2.843706 6.980254 2.447442 5.739095 2.451810 7.830339 0.000000 2.507029 9.063761 3.749417 4.922958 2.462265 5.719851 1.413019 7.012962 2.831141 5.584239 1.416026 7.897840 0.000000 9.063430 2.507032 4.922932 3.749419 5.719740 2.462264 7.013074 1.413021 5.583741 2.831148 7.897570 1.416026 7.998913 0.000000 2.391752 7.953331 3.756252 4.320469 2.452143 4.873158 2.816532 5.876251 1.405922 4.940607 1.416109 6.819339 2.447148 6.773183 0.000000 7.953653 2.391745 4.320419 3.756261 4.873321 2.452135 5.876744 2.816533 4.940474 1.405921 6.819643 1.416112 6.773702 2.447155 5.973500 0.000000 1.460922 11.100794 6.531715 7.554935 5.145931 8.221210 4.301632 9.407324 4.899998 7.987863 2.449692 10.080500 2.889409 10.269996 3.723625 8.982528 0.000000 11.100545 1.460924 7.554912 6.531735 8.221164 5.145942 9.407586 4.301656 7.987371 4.900007 10.080321 2.449703 10.270163 2.889432 8.982015 3.723629 12.290770 0.000000 6.237943 6.881567 1.022047 2.065285 2.112951 3.011405 2.640229 4.276698 3.389009 3.294275 4.832825 5.560988 4.047272 5.404194 4.561565 4.654366 6.925642 7.956005 0.000000 6.880845 6.237900 2.065298 1.022058 3.010975 2.112932 4.276285 2.640201 3.293649 3.388981 5.560312 4.832784 5.403635 4.047241 4.653659 4.561528 7.955295 6.925624 2.699477 0.000000 4.672031 8.579679 2.678184 4.060973 2.182710 4.981685 1.097569 6.348580 3.444021 4.901620 3.438343 7.347999 2.172698 7.407569 3.914079 6.202987 4.955661 9.797549 2.430582 4.616875 0.000000 8.579080 4.672035 4.060961 2.678170 4.981426 2.182709 6.348402 1.097569 4.901064 3.444023 7.347476 3.438341 7.407240 2.172701 6.202343 3.914081 9.797021 4.955692 4.617123 2.430566 6.737534 0.000000 4.563648 6.320008 2.715111 2.591735 2.181024 2.991391 3.438395 3.789064 1.093892 3.462083 3.442555 5.074790 3.924956 4.767958 2.172253 4.505322 5.860961 7.200746 3.726749 2.843109 4.349225 4.049411 0.000000 6.320776 4.563656 2.591643 2.715099 2.991804 2.181004 3.789760 3.438385 3.462397 1.093890 5.075520 3.442566 4.768764 3.924962 4.505837 2.172269 7.201605 5.860981 2.843661 3.726694 4.050087 4.349208 3.471656 0.000000 2.800137 9.962075 4.614988 5.872863 3.443950 6.686016 2.166185 8.015297 3.925305 6.472144 2.193125 8.827317 1.094347 8.990284 3.448375 7.639159 2.590713 11.213616 4.733885 6.361326 2.480764 8.423289 5.019098 5.574801 0.000000 9.961554 2.800129 5.872848 4.614995 6.685845 3.443955 8.015327 2.166197 6.471551 3.925310 8.826891 2.193115 8.990163 1.094344 7.638489 3.448374 11.213264 2.590727 6.361861 4.733868 8.423565 2.480784 5.573927 5.019101 10.001656 0.000000 2.565994 8.130660 4.652564 4.993153 3.449889 5.397081 3.910828 6.217540 2.179954 5.491723 2.164037 7.080796 3.430048 7.009062 1.094464 6.369285 4.022605 9.066720 5.528923 5.237872 5.008335 6.504187 2.516671 5.194875 4.344290 7.786854 0.000000 8.131242 2.565980 4.993103 4.652577 5.397338 3.449883 6.218191 3.910829 5.491711 2.179954 7.081325 2.164038 7.009805 3.430052 6.369461 1.094464 9.067533 4.022595 5.238620 5.528886 6.504976 5.008336 5.194451 2.516701 7.787783 4.344282 6.761652 0.000000 2.133493 11.638098 6.525739 7.619784 5.199481 8.449111 4.224835 9.654306 5.134680 8.339131 2.775560 10.536372 2.874418 10.628405 4.096281 9.443829 1.108594 12.817678 6.838072 7.939188 4.743763 9.960804 6.138167 7.545552 2.379204 11.569846 4.526124 9.603716 0.000000 2.133295 10.873729 6.523617 7.619322 5.193355 8.191737 4.222858 9.447325 5.125557 7.785426 2.771737 9.912042 2.873639 10.237470 4.088004 8.722026 1.108563 12.136974 6.812551 8.142907 4.745810 9.940896 6.123209 6.907281 2.384917 11.228847 4.514384 8.690664 1.808584 0.000000 2.047622 11.822009 7.534031 8.490542 6.129895 9.108372 5.370791 10.239855 5.728247 8.866211 3.331720 10.854284 3.964142 11.056125 4.439292 9.793026 1.100286 12.983738 7.977814 8.861648 6.053362 10.620525 6.611183 8.116477 3.684099 11.969137 4.499107 9.848679 1.804463 1.804454 0.000000 11.821840 2.047624 8.490508 7.534045 9.108352 6.129898 10.240171 5.370812 8.865749 5.728247 10.854173 3.331727 11.056369 3.964163 9.792560 4.439287 12.983843 1.100286 8.862381 7.977791 10.621110 6.053392 8.115634 6.611194 11.969587 3.684115 9.847907 4.499086 13.565397 12.776824 13.645407 0.000000 11.637872 2.133496 7.619818 6.525730 8.449103 5.199481 9.654625 4.224839 8.338657 5.134687 10.536222 2.775561 10.628619 2.874417 9.443333 4.096287 12.817709 1.108594 7.939943 6.838113 9.961413 4.743767 7.544705 6.138179 11.570254 2.379186 9.602913 4.526125 13.267688 12.677373 13.565318 1.804464 0.000000 10.873208 2.133299 7.619273 6.523686 8.191580 5.193400 9.447403 4.222923 7.784820 5.125590 9.911629 2.771767 10.237403 2.873699 8.721329 4.088023 12.136668 1.108564 8.143525 6.812502 9.941233 4.745890 6.906361 6.123252 11.228930 2.384978 8.689657 4.514380 12.677026 12.072722 12.776398 1.804454 1.808585 0.000000 C14H16N2O2 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 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OONNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0248257 0.1481664 0.1393364 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= 9870 NPrTT= 50512 LenC2= 8302 LenP2D= 26780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.38D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.687635864748 -801.775311219786 -0.087675355038 -801.916146842178 -0.140835622392 -801.918828789907 -0.002681947729 -801.933441057184 -0.014612267277 -801.934964006038 -0.001522948854 -801.934990027868 -0.000026021829 -801.934998148390 -0.000008120523 -801.935255320092 -0.000257171702 -801.935255486804 -0.000000166712 -801.935255794340 -0.000000307536 -801.935256084801 -0.000000290461 -801.935256094005 -0.000000009204 -801.935256094239 -0.000000000234 -801.935256094341 -0.000000000102 -801.935256094365 -0.000000000024 -801.935256094 16 7.979547274234e+02 -4.260786328976e+03 1.465182630644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736217. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 4.61D+02 1.06D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.10D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 7.07D-01 6.81D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 4.01D-04 1.74D-03. 71 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 4.30D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.82D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 8.76D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.040 -0.011 143.772 -20.947 0.004 133.945 409.981 -0.031 286.550 -51.152 0.014 276.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.600S 2018-02-22T17:03:26.000+01:00 -18.77971 -18.77971 -14.03809 -14.03803 -9.94832 -9.94832 -9.94313 -9.94313 -9.93980 -9.93979 -9.90143 -9.90142 -9.90044 -9.90043 -9.89561 -9.89560 -9.89520 -9.89519 -0.95428 -0.95427 -0.92188 -0.79314 -0.76454 -0.73519 -0.67964 -0.67224 -0.66985 -0.65742 -0.62637 -0.60835 -0.55917 -0.55395 -0.53924 -0.52397 -0.48942 -0.48390 -0.48265 -0.45947 -0.45730 -0.41801 -0.40862 -0.40320 -0.40318 -0.39535 -0.39510 -0.37345 -0.37208 -0.36483 -0.36101 -0.34787 -0.34690 -0.33712 -0.33412 -0.30974 -0.30558 -0.29286 -0.29035 -0.27093 -0.27082 -0.22983 -0.22818 -0.22080 -0.21772 -0.16012 -0.15519 -0.03494 -0.02851 -0.00479 -0.00309 0.05047 0.05149 0.05634 0.07756 0.09723 0.09759 0.09818 0.10297 0.11566 0.11681 0.13903 0.14783 0.15129 0.15633 0.15855 0.16285 0.16615 0.17347 0.17447 0.17492 0.17720 0.19473 0.19713 0.21064 0.21191 0.21589 0.22182 0.23816 0.23826 0.26314 0.27292 0.28189 0.28661 0.29269 0.29630 0.29958 0.30326 0.30835 0.31303 0.31843 0.32415 0.33046 0.34951 0.34985 0.35535 0.36373 0.36770 0.37962 0.38644 0.38774 0.39506 0.39616 0.40575 0.41219 0.41792 0.41827 0.42775 0.42985 0.43638 0.44216 0.44928 0.45379 0.45646 0.46850 0.48662 0.48748 0.50725 0.52122 0.54358 0.55489 0.58418 0.59142 0.60236 0.62789 0.63195 0.63281 0.64397 0.66083 0.66635 0.68000 0.71665 0.74350 0.74843 0.77558 0.78481 0.78909 0.79257 0.79560 0.81605 0.84623 0.86119 0.87281 0.87876 0.92025 0.92169 0.94337 0.94886 0.97584 0.97609 1.00897 1.02062 1.02763 1.04497 1.04674 1.04951 1.04979 1.06180 1.07810 1.09359 1.10832 1.15017 1.16472 1.16849 1.20089 1.23928 1.30371 1.30717 1.33930 1.36398 1.43187 1.47473 1.48586 1.55703 1.79825 1.79881 22.27155 22.29391 22.52024 22.52025 22.53630 22.55294 22.58133 22.58991 22.63468 22.63800 22.70643 22.72345 22.78128 22.78538 31.48665 31.55592 41.57036 41.57077 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 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270319 -0.270323 -0.439156 -0.439092 0.481150 0.481105 -0.449814 -0.449821 -0.353052 -0.353003 0.311687 0.311686 -0.321589 -0.321601 -0.341610 -0.341599 -0.538020 -0.538018 0.292063 0.292032 0.216116 0.216120 0.257843 0.257848 0.235905 0.235906 0.245281 0.245281 0.215464 0.216300 0.241734 0.241733 0.215464 0.216299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.270319 -0.270323 -0.147092 -0.147061 0.481150 0.481105 -0.233698 -0.233701 -0.095209 -0.095154 0.311687 0.311686 -0.085684 -0.085695 -0.096328 -0.096318 0.135478 0.135478 0.00000 -4.68817730e-04 9.08086552e-01 -5.33015406e-04 2.66039543e+02 -1.12939072e-02 1.43772404e+02 -2.09473505e+01 4.07228761e-03 1.33945465e+02 -16.6069 0.0002 0.0006 0.0007 2.1628 7.3949 14.7327 17.1969 45.7947 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 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|A|A|A|A|A|A -16.0918 14.1539 45.7943 76.6095 77.3451 129.0103 132.4401 174.6935 184.9561 225.1835 227.5714 240.1428 252.8190 262.6504 324.4012 355.1782 356.0437 409.3092 409.8998 412.4449 434.2895 459.8749 490.6375 512.6310 535.3775 554.4854 608.9910 629.1548 663.1278 709.3072 715.3923 718.1704 719.2334 791.5914 792.7476 820.3172 823.3247 827.6324 832.2399 907.2260 907.2326 949.7529 952.8012 987.5331 988.2671 999.6877 1000.0247 1109.1763 1113.8681 1113.8731 1115.5475 1156.2463 1157.3363 1167.4206 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