Gaussian 09 GINC-KIMIK2072 CBGUSER 000282637 EM64L-G09RevD.01 30-Mar-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 254.17939999999987 0 1 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19741.inp" -scrdir="/scratch/" chk=000282637.chk nprocshared=4 mem=3GB #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 000282637 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 6 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 33 5 5 9 13 9 10 7 8 11 9 12 10 14 15 16 21 17 22 20 23 24 18 25 19 26 17 27 28 19 29 30 31 32 1.4261 0.9924 1.1959 1.3486 1.4556 1.4967 1.3214 1.406 1.4194 1.4554 1.4191 1.4639 1.4173 1.4178 1.4186 1.422 1.3818 1.0911 1.3824 1.0915 1.5393 1.1145 1.1138 1.3816 1.0914 1.3801 1.0911 1.4125 1.0907 1.0897 1.4157 1.0897 1.0905 1.1052 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 20 5 5 9 9 2 7 7 8 6 6 9 6 6 10 3 3 4 4 4 8 6 6 16 7 7 17 3 3 3 20 20 23 8 8 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 1 1 1 13 13 31 1 3 3 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 33 9 13 13 10 3 8 11 11 9 12 12 10 14 14 4 7 7 8 15 15 16 21 21 17 22 22 20 23 24 23 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 13 31 32 31 32 32 109.9586 117.3724 123.5291 118.5757 119.344 118.0035 119.4343 118.9573 121.6045 116.9675 119.3895 123.6353 118.504 123.2436 118.2509 115.7268 120.2479 124.022 121.6888 117.5729 120.7342 120.6965 119.1232 120.1803 120.5731 119.9692 119.4576 112.693 107.6826 109.6254 110.1743 109.331 107.1753 120.6602 119.1032 120.2367 119.4119 119.0662 121.5218 120.2366 120.4429 119.3202 120.1263 120.4183 119.4554 120.5378 120.3859 119.0764 120.4038 120.3841 119.2121 110.8405 109.5878 103.0037 112.428 111.1235 109.4434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 33 33 33 9 13 5 5 13 13 5 5 5 9 9 9 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 14 14 6 6 10 10 4 4 8 8 6 6 21 21 7 7 22 22 3 3 3 23 23 23 24 24 24 8 8 25 25 10 10 26 26 11 11 27 27 14 14 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 5 5 9 9 9 9 13 13 13 13 13 13 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 13 31 32 2 2 4 7 4 7 20 23 24 20 23 24 3 7 8 15 9 12 9 12 10 14 10 14 16 21 16 21 3 4 3 4 17 22 17 22 4 15 4 15 18 25 18 25 19 26 19 26 17 27 17 27 16 28 16 28 1 31 32 1 31 32 1 31 32 19 29 19 29 18 30 18 30 12 28 12 28 15 30 15 30 -61.5641 63.1002 179.5107 175.2499 3.6773 -125.4365 55.1965 46.5668 -132.8003 78.3438 -43.3694 -159.648 -93.1335 145.1532 28.8747 179.8861 -0.7736 -1.1056 179.6216 -1.3837 177.6427 179.3306 -1.6429 -0.3033 -179.8419 178.9628 -0.5757 0.7557 -179.2856 -178.5138 1.4449 -178.6716 2.0164 2.3473 -176.9647 1.4012 -178.4777 -179.6409 0.4802 1.6253 -179.1246 -178.8127 0.4373 179.2733 -0.7233 -0.2664 179.737 178.9606 -0.9023 -0.3195 179.8176 0.4068 -179.8153 -179.5515 0.2264 -0.2395 179.699 179.64 -0.4215 98.3326 -24.7053 -147.765 -141.3763 95.5858 -27.4739 -23.8416 -146.8795 90.0607 -0.022 179.9861 179.9746 -0.0173 0.0227 -179.944 179.8822 -0.0845 -0.6748 179.3861 179.5448 -0.3943 0.148 -179.8849 -179.8601 0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9633 LenP2D= 31631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00548 0.00882 0.01224 0.01512 0.01578 0.01654 0.01706 0.01755 0.01806 0.01854 0.01987 0.01996 0.01999 0.02012 0.02082 0.02084 0.02105 0.02107 0.02119 0.02144 0.02145 0.02200 0.02217 0.02244 0.04131 0.04553 0.05309 0.05889 0.06377 0.09620 0.11458 0.13243 0.15167 0.15879 0.15977 0.16000 0.16000 0.16001 0.16010 0.16039 0.16071 0.21230 0.21991 0.22000 0.22434 0.22505 0.23245 0.23569 0.24494 0.24629 0.24671 0.24939 0.25302 0.25404 0.27546 0.28763 0.31619 0.32190 0.32473 0.32731 0.33125 0.33543 0.34658 0.34670 0.34680 0.34722 0.34742 0.34760 0.34848 0.34860 0.36469 0.37711 0.38145 0.39053 0.40105 0.40233 0.42015 0.42152 0.42910 0.43895 0.44112 0.45031 0.47060 0.47231 0.48159 0.48333 0.49851 0.52425 0.56460 0.62829 0.81958 0.85479 RFO step: Lambda=-6.11035268D-07. 1 2 3 0.00221708 0.00000325 0.00000000 0.00000228 0.00000019 0.00000019 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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.74003 1.93152 2.41291 2.68684 2.70618 2.81464 2.52024 2.63667 2.73344 2.76473 2.69695 2.76334 2.70105 2.71566 2.69530 2.69443 2.64543 2.06646 2.64449 2.06075 2.93549 2.08828 2.08472 2.65011 2.06759 2.64532 2.06863 2.68719 2.06976 2.06872 2.69291 2.06965 2.06907 2.09991 2.09005 1.85250 2.04040 2.10161 2.13453 2.10824 1.98522 2.08491 2.06740 2.13067 2.04330 2.08160 2.15769 2.05805 2.16726 2.05780 1.99609 2.13776 2.14899 2.12187 2.05313 2.10800 2.11638 2.09003 2.07673 2.10860 2.08605 2.08838 2.00295 1.83953 1.87707 1.91196 1.90811 1.92260 2.11126 2.09856 2.07337 2.09367 2.06784 2.12166 2.09647 2.09334 2.09332 2.09541 2.09224 2.09551 2.10380 2.08992 2.08946 2.09182 2.09714 2.09422 1.96305 1.95571 1.87189 1.90442 1.87957 1.88587 -0.59651 1.55660 -2.65980 3.06300 0.04227 -2.46463 0.70413 0.55365 -2.56078 1.55552 -0.54952 -2.60051 -1.45853 2.71961 0.66862 -3.13165 -0.01742 -0.02337 3.13885 -0.01803 3.08788 -3.13844 -0.03253 -0.01870 3.13650 3.10091 -0.02707 0.01942 -3.13269 -3.10041 0.03067 -3.13341 0.03773 0.04557 -3.06648 0.01954 -3.14141 3.12297 -0.03798 0.04076 -3.12210 -3.11357 0.00675 3.12400 -0.01772 -0.00399 3.13748 3.11647 -0.02023 -0.00467 -3.14137 0.00738 3.13796 -3.12378 0.00680 0.00745 -3.14005 -3.11477 0.02092 1.35430 -0.82718 -2.87012 -2.86422 1.23748 -0.80546 -0.75589 -2.93737 1.30287 -0.00086 3.14033 3.14085 -0.00114 -0.00033 -3.13888 3.13621 -0.00233 -0.02116 3.12635 3.13144 -0.00423 0.00311 -3.14153 -3.13808 0.00046 0.00014 -0.00015 0.00044 -0.00021 0.00004 0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00011 -0.00002 -0.00009 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00011 0.00001 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00004 -0.00001 0.00004 0.00006 -0.00001 0.00004 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00005 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00004 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00017 -0.00007 0.00015 -0.00011 0.00000 0.00000 -0.00008 0.00001 0.00007 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00007 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 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0.00011 -0.00065 -0.00069 -0.00057 -0.00084 -0.00089 -0.00077 -0.00087 -0.00092 -0.00080 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00006 0.00007 0.00000 0.00001 0.00048 -0.00030 0.00039 -0.00042 0.00021 0.00033 0.00012 0.00008 0.00003 -0.00012 -0.00010 -0.00014 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00011 -0.00005 -0.00009 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00018 0.00002 0.00028 0.00077 -0.00013 -0.00044 -0.00016 -0.00012 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00004 0.00006 -0.00011 0.00005 -0.00012 -0.00003 0.00010 0.00004 0.00004 -0.00008 -0.00005 0.00004 0.00001 -0.00007 -0.00011 0.00018 -0.00043 0.00026 -0.00021 0.00051 -0.00023 0.00012 0.00001 -0.00003 0.00002 0.00006 -0.00008 0.00003 0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00001 -0.00003 0.00004 -0.00023 -0.00030 -0.00014 0.00049 0.00013 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0.00005 -0.00001 -0.00096 -0.00082 -0.00111 -0.00074 -0.00060 -0.00089 -0.00044 -0.00030 -0.00059 0.00000 0.00004 -0.00007 -0.00003 0.00011 -0.00007 0.00018 -0.00001 0.00018 0.00023 0.00022 0.00027 -0.00030 -0.00012 -0.00034 -0.00016 2.74037 1.93139 2.41322 2.68656 2.70628 2.81497 2.52036 2.63668 2.73348 2.76468 2.69689 2.76319 2.70105 2.71566 2.69526 2.69442 2.64543 2.06646 2.64446 2.06077 2.93534 2.08819 2.08471 2.65010 2.06759 2.64529 2.06863 2.68715 2.06975 2.06872 2.69290 2.06963 2.06906 2.09977 2.09008 1.85272 2.04112 2.10145 2.13410 2.10814 1.98519 2.08488 2.06737 2.13074 2.04331 2.08166 2.15763 2.05810 2.16722 2.05779 1.99589 2.13781 2.14908 2.12189 2.05314 2.10797 2.11636 2.09007 2.07670 2.10854 2.08594 2.08853 2.00261 1.83972 1.87689 1.91223 1.90803 1.92274 2.11129 2.09855 2.07334 2.09370 2.06777 2.12170 2.09651 2.09331 2.09332 2.09543 2.09226 2.09548 2.10379 2.08988 2.08951 2.09180 2.09711 2.09426 1.96278 1.95548 1.87190 1.90488 1.87956 1.88591 -0.59325 1.56010 -2.65638 3.06407 0.04212 -2.46676 0.70480 0.55278 -2.55884 1.55558 -0.54975 -2.60091 -1.45984 2.71802 0.66685 -3.12901 -0.01760 -0.02293 3.13941 -0.01798 3.08794 -3.13849 -0.03256 -0.01851 3.13680 3.10120 -0.02668 0.01937 -3.13266 -3.10055 0.03060 -3.13653 0.03767 0.04243 -3.06656 0.01971 -3.14153 3.12317 -0.03807 0.04032 -3.12266 -3.11411 0.00609 3.12436 -0.01728 -0.00352 3.13802 3.11673 -0.02003 -0.00429 -3.14105 0.00735 3.13789 -3.12388 0.00666 0.00720 -3.14036 -3.11472 0.02091 1.35335 -0.82800 -2.87123 -2.86496 1.23688 -0.80635 -0.75633 -2.93767 1.30228 -0.00086 3.14037 3.14078 -0.00118 -0.00022 -3.13895 3.13639 -0.00234 -0.02098 3.12659 3.13166 -0.00396 0.00280 3.14154 -3.13843 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000047 0.009311 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.395913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 6 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 33 5 5 9 13 9 10 7 8 11 9 12 10 14 15 16 21 17 22 20 23 24 18 25 19 26 17 27 28 19 29 30 31 32 1.45 1.0221 1.2769 1.4218 1.432 1.4894 1.3337 1.3953 1.4465 1.463 1.4272 1.4623 1.4293 1.4371 1.4263 1.4258 1.3999 1.0935 1.3994 1.0905 1.5534 1.1051 1.1032 1.4024 1.0941 1.3998 1.0947 1.422 1.0953 1.0947 1.425 1.0952 1.0949 1.1112 1.106 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 A57 20 5 5 9 9 2 7 7 8 6 6 9 6 6 10 3 3 4 4 4 8 6 6 16 7 7 17 3 3 3 20 20 23 8 8 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 1 1 1 13 13 31 1 3 3 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 33 9 13 13 10 3 8 11 11 9 12 12 10 14 14 4 7 7 8 15 15 16 21 21 17 22 22 20 23 24 23 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 13 31 32 31 32 32 106.1402 116.9062 120.4134 122.2994 120.7933 113.7447 119.4568 118.4533 122.0783 117.0727 119.267 123.6262 117.9176 124.1746 117.9034 114.3677 122.4846 123.1283 121.5743 117.6358 120.7793 121.2596 119.7496 118.9881 120.8138 119.5217 119.6552 114.7605 105.3974 107.5482 109.5472 109.3264 110.1566 120.9664 120.2384 118.7953 119.9583 118.4787 121.5624 120.1189 119.9397 119.9384 120.0583 119.8768 120.064 120.5391 119.7439 119.7171 119.8525 120.1573 119.9899 112.4743 112.0539 107.2515 109.1154 107.6913 108.0522 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 33 33 33 9 13 5 5 13 13 5 5 5 9 9 9 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 14 14 6 6 10 10 4 4 8 8 6 6 21 21 7 7 22 22 3 3 3 23 23 23 24 24 24 8 8 25 25 10 10 26 26 11 11 27 27 14 14 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 20 5 5 9 9 9 9 13 13 13 13 13 13 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 13 31 32 2 2 4 7 4 7 20 23 24 20 23 24 3 7 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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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 254.17939999999987 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586557 0.000000 3.332055 2.182528 0.000000 3.054509 4.377105 2.352637 0.000000 4.321215 1.195929 1.348582 3.394580 0.000000 5.835859 5.545582 3.799027 2.852322 4.364863 0.000000 5.119233 4.189774 2.531565 2.460491 3.036152 1.419386 0.000000 5.419333 6.194060 4.253575 2.465980 5.029809 1.455445 2.482616 0.000000 3.679698 3.487032 1.455619 1.321427 2.396369 2.458120 1.463937 2.798920 0.000000 4.116508 5.677635 3.662983 1.405958 4.611309 2.469396 2.829584 1.417783 2.354526 0.000000 7.236273 6.503435 4.975165 4.271150 5.351464 1.419131 2.445212 2.509398 3.762854 3.780784 0.000000 6.062634 4.038808 2.983649 3.755408 3.048766 2.449029 1.417273 3.777478 2.539735 4.246165 2.802221 0.000000 2.442445 2.744502 1.496676 2.920428 2.507682 4.900169 3.748008 5.123778 2.538305 4.273733 6.130988 4.222280 0.000000 6.527181 7.593490 5.667382 3.738847 6.423502 2.528771 3.802374 1.418647 4.214545 2.434488 2.976952 4.976473 6.483062 0.000000 4.231854 6.730397 4.767347 2.418605 5.754248 3.783712 4.250935 2.468375 3.629465 1.422004 4.975870 5.667160 5.102655 2.816148 0.000000 7.903258 6.390331 5.199804 5.099681 5.340336 2.434189 2.812277 3.772149 4.274807 4.903064 1.381771 2.422083 6.412266 4.358312 6.198901 0.000000 7.389077 5.269079 4.365488 4.891814 4.334866 2.817533 2.431661 4.272551 3.794254 5.092356 2.422841 1.382447 5.581532 5.197875 6.491974 1.412504 0.000000 6.587507 8.378380 6.406279 4.200105 7.255078 3.784204 4.914775 2.433222 5.007320 2.794954 4.357827 6.194387 7.031779 1.381648 2.426191 5.738672 6.535255 0.000000 5.566432 7.999574 6.027111 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85957 0.94101 0.88987 1.00606 1.18325 1.27648 0.21841 0.43706 0.50214 1.13255 0.85901 0.98175 0.89674 0.98720 1.12275 1.25728 0.17157 0.38191 0.42217 1.15938 0.83067 0.84182 0.73122 0.95844 1.08449 0.98954 0.12483 0.31770 0.15265 1.15965 0.83034 0.87368 0.77435 0.99653 1.08891 0.86724 0.03564 0.15046 0.29794 1.16020 0.82976 0.94452 0.81538 0.98337 0.87345 0.93085 0.02443 0.21562 0.19408 1.17431 0.81371 0.75385 0.44547 0.92509 0.92782 0.76823 -0.21444 -0.12858 0.21219 1.17428 0.81376 0.75136 0.45849 0.92204 0.91365 0.79714 -0.20868 -0.05514 0.21530 1.17428 0.81372 0.75302 0.43807 0.93172 0.91666 0.78486 -0.15018 -0.15174 0.21073 1.17436 0.81388 0.76842 0.34255 0.82334 0.92038 0.80527 -0.05324 0.17328 0.21014 1.17433 0.81379 0.76233 0.38756 0.84646 0.95023 0.80017 0.11807 -0.03532 0.21303 1.17432 0.81398 0.75089 0.53967 0.94765 0.92322 0.76720 0.17351 0.04685 0.23564 1.17435 0.81393 0.75528 0.55949 0.96415 0.91869 0.74409 0.16390 0.03257 0.22010 1.17434 0.81419 0.73662 0.64300 0.91266 0.87048 0.84886 0.17914 0.09264 0.15212 1.17432 0.81398 0.75094 0.54605 0.92261 0.94715 0.76701 0.08485 0.11763 0.23726 1.17437 0.81398 0.75576 0.53385 0.94295 0.92746 0.75497 0.04159 0.14684 0.22707 1.17439 0.81406 0.75655 0.53145 0.92944 0.94711 0.74069 0.01930 0.10413 0.23147 1.17437 0.81410 0.75519 0.53087 0.92164 0.94954 0.75448 -0.00399 0.12068 0.23965 1.17438 0.81407 0.75413 0.53813 0.94869 0.92037 0.75239 0.15003 -0.01980 0.23445 1.17438 0.81410 0.75594 0.54234 0.92826 0.94043 0.75281 -0.02087 0.10371 0.23636 1.17440 0.81429 0.74957 0.57607 0.85700 0.80112 0.93738 0.12812 0.07419 0.18520 0.51971 0.25272 0.51373 0.23283 0.50398 0.25717 0.50202 0.24366 0.51990 0.25670 0.51409 0.22673 0.51739 0.24399 0.51720 0.24151 0.51787 0.24500 0.51704 0.24287 0.51508 0.27510 0.51438 0.26709 0.47446 0.16064 5.0838 2.5563 1.5253 5.8912 -110.9969 -108.9008 -123.2151 -3.7516 -5.7048 5.0103 3.3741 5.4701 -8.8442 -3.7516 -5.7048 5.0103 107.2699 57.2993 -46.0752 59.2500 -12.2618 19.1930 0.2381 -8.6854 -29.8550 -22.6257 -3968.6295 -2737.3753 -331.5697 -30.1284 -195.1906 -226.6532 208.0509 -88.8527 200.4839 -1133.9544 -805.5545 -617.5062 96.8417 28.8952 -19.4438 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 0 254.17939999999987 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613590 0.000000 3.210446 2.261402 0.000000 2.700391 4.499254 2.324946 0.000000 4.301121 1.276855 1.421814 3.518391 0.000000 5.542036 5.640040 3.818418 2.854970 4.378429 0.000000 4.890908 4.235257 2.537407 2.459383 2.988210 1.446475 0.000000 5.053134 6.322136 4.260360 2.472180 5.109952 1.463030 2.512795 0.000000 3.447961 3.556651 1.432050 1.333652 2.432103 2.481113 1.462298 2.831702 0.000000 3.696915 5.802604 3.637075 1.395267 4.723743 2.484830 2.847313 1.437066 2.372897 0.000000 6.964241 6.579631 5.003469 4.281369 5.325799 1.427166 2.469046 2.528839 3.785826 3.810179 0.000000 5.932684 4.035678 3.023487 3.769787 2.907463 2.481292 1.429336 3.815282 2.548767 4.275199 2.825516 0.000000 2.497486 2.692950 1.489443 2.859577 2.526681 4.994439 3.844869 5.160783 2.559036 4.225723 6.257331 4.386471 0.000000 6.128674 7.736213 5.678801 3.746354 6.517455 2.553240 3.847711 1.426290 4.253885 2.453137 3.022452 5.032554 6.516032 0.000000 3.761682 6.865543 4.730920 2.413575 5.895971 3.804042 4.272092 2.489026 3.647815 1.425832 5.014192 5.699466 4.998053 2.834422 0.000000 7.704010 6.437672 5.248676 5.124296 5.265649 2.463739 2.843852 3.810709 4.304857 4.946910 1.399903 2.444150 6.584337 4.421796 6.250989 0.000000 7.256904 5.280168 4.421984 4.918019 4.210984 2.854067 2.459789 4.316237 3.819821 5.134604 2.445325 1.399405 5.772184 5.263206 6.539723 1.421997 0.000000 6.157357 8.541559 6.414626 4.215475 7.389708 3.826306 4.972028 2.461569 5.056101 2.821196 4.423480 6.264050 7.024672 1.402380 2.444623 5.822020 6.617746 0.000000 5.116955 8.163021 6.019885 3.698714 7.126818 4.321671 5.147774 2.860353 4.816818 2.446627 5.258684 6.549077 6.372475 2.455257 1.399843 6.614955 7.171009 1.425029 0.000000 1.449961 3.407325 2.563113 3.205498 3.408661 5.804769 4.825896 5.673554 3.393065 4.491111 7.164598 5.566337 1.553394 6.923801 4.911766 7.657616 6.957447 7.189798 6.306322 0.000000 7.628040 7.624019 5.965329 4.936344 6.359466 2.186646 3.464595 2.762263 4.664693 4.184118 1.093526 3.918873 7.162265 2.695951 5.176811 2.153903 3.430479 4.050536 5.124416 7.981965 0.000000 5.867092 3.184162 2.705535 4.117380 2.245212 3.469417 2.183645 4.692322 2.789735 4.905214 3.915920 1.090503 3.988410 5.990776 6.298620 3.431277 2.158160 7.153054 7.288874 5.242067 5.009242 0.000000 3.420685 2.273427 2.076935 3.907604 2.583340 5.759985 4.479584 6.105211 3.383185 5.272576 6.916404 4.706664 1.105071 7.489062 6.095531 7.048732 6.061365 8.071981 7.462901 2.186986 7.886351 4.073294 0.000000 2.638863 3.669448 2.103878 2.768434 3.358841 4.889656 3.910492 4.929128 2.695817 3.974299 6.153663 4.570711 1.103189 6.210122 4.653580 6.575282 5.886621 6.650064 5.980333 2.182738 6.990666 4.327052 1.810630 0.000000 7.144943 8.334712 6.375310 4.652853 7.078844 2.811690 4.243193 2.191612 4.946000 3.453803 2.724185 5.212750 7.334134 1.094119 3.928227 4.069300 5.147896 2.154512 3.438080 7.853256 2.034372 6.252512 8.248800 7.045820 0.000000 3.041969 6.790600 4.752498 2.609504 5.977032 4.656836 4.863486 3.467816 3.942005 2.172509 5.954860 6.264457 4.717438 3.928788 1.094672 7.118640 7.250961 3.449219 2.182208 4.357252 6.207463 6.713733 5.814322 4.380646 5.022725 0.000000 8.793020 7.401173 6.323377 6.194034 6.265376 3.453336 3.939107 4.692093 5.400043 5.925202 2.165600 3.434151 7.659717 5.071830 7.172024 1.095271 2.185467 6.463865 7.399766 8.749998 2.476513 4.332467 8.087048 7.637125 4.510593 8.088557 0.000000 8.090448 5.546833 5.081598 5.889275 4.643514 3.948741 3.450255 5.410728 4.708907 6.200085 3.435473 2.164024 6.394317 6.335242 7.612729 2.186366 1.094722 7.699699 8.264593 7.643988 4.329995 2.484365 6.516667 6.565512 6.159026 8.292508 2.517036 0.000000 7.183301 9.617779 7.501964 5.310529 8.452109 4.714949 5.955974 3.450545 6.131681 3.916400 5.083173 7.189285 8.115502 2.165675 3.433544 6.470900 7.408035 1.095210 2.185756 8.258867 4.504603 8.123945 9.162596 7.717207 2.472769 4.354349 6.978271 8.467625 0.000000 5.557005 9.016738 6.898379 4.579085 8.041664 5.416536 6.212077 3.955210 5.779777 3.441956 6.332068 7.622447 7.100041 3.443503 2.167570 7.697723 8.265193 2.188452 1.094906 6.865803 6.137629 8.332178 8.198630 6.678221 4.334018 2.522918 8.460099 9.358508 2.515231 0.000000 2.132409 3.009485 2.732446 3.631628 3.144443 6.030248 4.996640 5.999574 3.652920 4.909722 7.340738 5.629415 2.185953 7.264015 5.403191 7.758857 7.004514 7.591128 6.769790 1.111223 8.184568 5.237986 2.588801 3.088048 8.150594 4.910659 8.835328 7.638108 8.655115 7.352979 0.000000 2.068048 3.962805 3.464422 4.186329 4.230001 6.809119 5.809684 6.655256 4.391353 5.430527 8.163921 6.476458 2.163441 7.877953 5.721246 8.626245 7.872353 8.068514 7.099599 1.106005 8.985364 6.064880 2.403854 2.587747 8.828522 5.044798 9.715132 8.505451 9.121520 7.565437 1.794371 0.000000 1.022116 4.538898 2.755028 1.703728 3.952725 4.552036 4.009834 4.031987 2.619543 2.690165 5.978001 5.161860 2.472185 5.131712 2.925065 6.778004 6.432071 5.246533 4.315800 1.992756 6.615338 5.242672 3.544451 2.507709 6.134850 2.418301 7.859041 7.325040 6.299312 4.894682 2.573762 2.858307 0.000000 0.4345832 0.3186541 0.1876263 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9633 LenP2D= 31641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -892.555909001283 -891.984423161256 0.571485840027 -892.500217588803 -0.515794427547 -892.801568803720 -0.301351214916 -892.846014705062 -0.044445901342 -892.875504300180 -0.029489595118 -892.878850920690 -0.003346620510 -892.879194092738 -0.000343172047 -892.879272639162 -0.000078546424 -892.879291079927 -0.000018440765 -892.879294769791 -0.000003689865 -892.879413217313 -0.000118447521 -892.879413296067 -0.000000078754 -892.879413408464 -0.000000112397 -892.879413606250 -0.000000197786 -892.879413678811 -0.000000072562 -892.879413681117 -0.000000002306 -892.879413681257 -0.000000000140 -892.879413681295 -0.000000000038 -892.879413681268 0.000000000027 -892.879413681 20 8.894694324653e+02 -5.029821087143e+03 1.773036527998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00011032e+00 1.00571915e+00 6.00104716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015321828 -0.022109773 0.008656934 -0.120627923 -0.008963326 -0.005041241 0.025673289 -0.024313814 0.045148193 0.001869731 -0.008428265 0.001529692 0.107874291 0.031753833 -0.027565816 0.011892589 -0.003579576 0.000471883 -0.012561946 -0.009594820 -0.001652433 0.002971539 0.006647070 -0.001231588 -0.007881225 0.010490560 -0.004587560 -0.015385890 -0.006840072 0.001715990 0.008124087 -0.007631807 0.000504431 -0.014912953 -0.003470236 0.000292324 -0.010874544 0.009754811 0.002561334 -0.001293727 0.012698113 -0.001263138 -0.012265764 0.001397920 -0.000485040 0.002573660 0.012086803 -0.001380964 -0.000027271 0.010928206 0.000201544 0.009843687 -0.007432517 0.000840815 0.011718065 -0.009157092 0.001128538 -0.007996462 -0.005315686 0.001669708 0.001161235 0.002294346 0.000072501 -0.000495885 -0.001208213 -0.000988548 0.004339016 0.000178789 -0.005015201 -0.001612736 0.000483052 -0.008551941 0.002981609 -0.000772113 0.000192482 -0.002121408 -0.000822962 -0.000081129 0.002314810 0.002242427 -0.000060481 -0.002131413 0.002779025 -0.000020301 0.003858719 0.000229131 0.000074044 0.000818827 -0.003135796 0.000293798 -0.005036491 0.006287761 -0.002506986 -0.000464984 0.006180734 -0.003375867 0.002353642 0.006343488 -0.001545977 0.120627923 0.018847895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.902625340459 -892.902741552776 -0.000116212317 -892.902729924879 0.000011627897 -892.902743089989 -0.000013165110 -892.902924161609 -0.000181071620 -892.902923640118 0.000000521491 -892.902924448124 -0.000000808006 -892.902924509995 -0.000000061872 -892.902924704275 -0.000000194280 -892.902924711097 -0.000000006822 -892.902924711297 -0.000000000199 -892.902924711291 0.000000000005 -892.902924711321 -0.000000000030 -892.902924711 13 8.886794626876e+02 -5.021801308921e+03 1.769515879620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V -18.800348 -18.717026 -14.127456 -14.087089 -14.032182 -10.013675 -9.966012 -9.952716 -9.952474 -9.946332 -9.944752 -9.937419 -9.934215 -9.931362 -9.929907 -9.929625 -9.929397 -9.928934 -9.927766 -9.924479 -1.061619 -0.929213 -0.891735 -0.870962 -0.808625 -0.792562 -0.733422 -0.723296 -0.705722 -0.696534 -0.682224 -0.637993 -0.602464 -0.599491 -0.582740 -0.553148 -0.544305 -0.515545 -0.498418 -0.482093 -0.469282 -0.455541 -0.450374 -0.443611 -0.431506 -0.417051 -0.410302 -0.407505 -0.401893 -0.399697 -0.396012 -0.386231 -0.359521 -0.354482 -0.349425 -0.348812 -0.346777 -0.339039 -0.333171 -0.329135 -0.317656 -0.285304 -0.280850 -0.273214 -0.254800 -0.233014 -0.229333 -0.219645 -0.204070 -0.189149 -0.123995 -0.096993 -0.087950 -0.056317 -0.027381 -0.002417 0.061820 0.071129 0.074838 0.082598 0.094666 0.101290 0.104182 0.112315 0.114346 0.119430 0.124441 0.130404 0.135015 0.136626 0.150606 0.155678 0.171202 0.176373 0.185039 0.188602 0.196924 0.203301 0.206852 0.213794 0.219726 0.230002 0.233629 0.239224 0.242496 0.244935 0.260806 0.266831 0.267357 0.274721 0.276051 0.282895 0.296986 0.300861 0.306975 0.316780 0.323169 0.323790 0.335687 0.339059 0.344154 0.351306 0.351984 0.356257 0.357214 0.360886 0.366452 0.377994 0.382982 0.389501 0.391247 0.396585 0.404076 0.407516 0.413228 0.425609 0.432024 0.446613 0.452114 0.459993 0.466872 0.483001 0.499430 0.503160 0.520620 0.533176 0.535022 0.543620 0.564175 0.574542 0.589270 0.594276 0.602309 0.613443 0.620646 0.640410 0.649473 0.667615 0.674787 0.682474 0.705823 0.709991 0.714000 0.742866 0.767033 0.793166 0.797727 0.829023 0.833308 0.845485 0.884007 0.905557 0.913934 0.925727 0.937940 0.947318 0.961425 0.964828 0.983164 0.992712 1.004539 1.005779 1.026707 1.037802 1.072698 1.104214 1.120912 1.124153 1.135172 1.151277 1.159733 1.170621 1.190245 1.205616 1.226411 1.251530 1.283567 1.312810 1.348379 1.389893 1.414247 1.450299 1.492731 1.549150 1.644569 1.752120 22.241831 22.432798 22.484435 22.495835 22.544762 22.561578 22.580191 22.606836 22.620517 22.649100 22.667182 22.695014 22.730099 22.754238 22.779181 31.326099 31.478023 31.560027 41.469816 41.569755 29.116766 29.117850 22.048589 22.044007 22.044422 15.954856 15.953526 15.953441 15.953142 15.957281 15.952608 15.960195 15.955218 15.953876 15.953478 15.954010 15.955305 15.955551 15.955549 15.953977 2.481839 1.967417 2.465032 2.061818 1.565179 1.571733 1.603422 1.643793 1.853678 1.691753 1.689640 1.938670 1.578065 1.540567 1.604355 1.643433 1.581239 1.205834 1.661460 1.588657 1.476315 1.633109 1.428304 1.437506 1.420293 1.388522 1.460809 1.460504 1.233057 1.287479 1.317074 1.572870 1.459088 1.462087 1.352414 1.395415 1.132845 1.672582 1.328570 1.396249 1.614890 1.875999 1.125901 1.502959 1.558321 1.788160 1.356045 1.917799 2.451190 2.202149 2.229241 1.859210 1.433044 1.483976 1.543415 1.811061 1.806090 1.610543 2.099130 1.441250 1.611532 1.882303 1.451802 1.316761 1.339271 1.188817 1.389417 1.653155 1.367565 2.018582 1.720923 1.272382 1.286537 1.694827 1.640671 1.483268 1.633554 1.612326 1.446626 1.694730 1.617642 1.563117 1.356887 1.488376 1.392461 1.588801 1.436929 1.604287 1.359364 1.610438 1.600448 1.718146 1.635423 1.447055 1.591555 1.670495 1.488845 1.907760 1.947448 1.853224 2.074175 1.851945 1.955347 1.962959 1.781359 1.700101 1.842673 1.941703 1.938218 1.747411 1.937221 2.304929 2.175958 2.280371 1.870870 1.678933 2.202800 1.765740 1.591055 2.258146 2.095755 2.334934 2.258693 1.948409 1.969189 2.136466 1.927334 2.363612 2.225155 2.043760 3.019079 2.267267 2.348737 2.311100 2.489014 2.338762 2.893163 2.585383 2.656946 2.373497 2.612116 2.381630 2.477604 2.266077 2.354903 2.474441 2.421258 2.622726 2.333132 2.365948 2.766191 2.884706 2.874956 2.742738 2.803069 2.793568 2.920912 2.924688 2.789816 2.780847 2.871699 2.858043 2.849545 2.603319 2.731608 2.676674 2.640845 2.840807 2.934543 2.683151 2.909609 2.997080 2.909745 3.058179 3.027147 2.892340 2.972041 3.044805 3.108028 2.924336 3.800120 2.975238 2.932132 4.345459 4.803831 5.101978 57.411799 57.405979 57.409607 57.410898 57.402161 57.399977 57.400725 57.396068 57.403991 57.401145 57.400857 57.398915 57.398318 57.384590 57.378492 80.072150 80.070865 80.071708 105.847139 105.847218 8.886794626876D+02 PT4521.300S 2018-03-30T21:18:47.000+02:00 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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446125 -0.212938 -0.190741 -0.074735 0.028341 0.322351 0.217805 0.278852 0.021621 -0.030652 -0.372928 -0.346566 -0.424034 -0.361794 -0.318850 -0.248583 -0.256529 -0.266846 -0.227459 -0.297330 0.227577 0.253441 0.238841 0.254315 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85951 0.94015 0.90602 0.97864 1.14273 1.32847 0.19128 0.42468 0.54478 1.13272 0.85890 0.99029 0.92919 0.93593 1.18927 1.17337 0.19254 0.41522 0.42116 1.15944 0.83065 0.84330 0.75497 0.95551 1.02900 1.01888 0.11147 0.24249 0.24087 1.15959 0.83044 0.86222 0.78574 1.00315 1.07218 0.89838 0.10422 0.17714 0.32494 1.16055 0.82948 0.96394 0.87337 0.92007 0.89071 0.85962 0.01122 0.22308 0.21796 1.17435 0.81374 0.75224 0.47224 0.91292 0.92171 0.76501 -0.21809 -0.13082 0.21212 1.17430 0.81379 0.74873 0.48103 0.91024 0.90703 0.80083 -0.20628 -0.05746 0.22381 1.17431 0.81375 0.75158 0.46206 0.92543 0.90682 0.78492 -0.13912 -0.15129 0.20803 1.17435 0.81390 0.76878 0.31666 0.82917 0.91711 0.80767 -0.05983 0.13086 0.19651 1.17435 0.81381 0.76205 0.38966 0.84356 0.94524 0.79946 0.10682 -0.06476 0.20593 1.17435 0.81400 0.75047 0.55474 0.94403 0.91440 0.76461 0.17435 0.04736 0.23868 1.17438 0.81394 0.75591 0.57252 0.96742 0.90747 0.73736 0.16007 0.02221 0.22210 1.17432 0.81420 0.73754 0.64701 0.91775 0.84835 0.87330 0.18693 0.08015 0.16172 1.17435 0.81401 0.75025 0.56149 0.91839 0.93620 0.76616 0.08068 0.11949 0.24060 1.17438 0.81400 0.75496 0.55516 0.93895 0.92198 0.75298 0.04543 0.13636 0.22727 1.17443 0.81408 0.75707 0.53947 0.92484 0.93851 0.73676 0.02142 0.09776 0.23406 1.17440 0.81411 0.75461 0.54543 0.91539 0.94330 0.75078 -0.00197 0.12408 0.24276 1.17441 0.81410 0.75442 0.54629 0.94342 0.90962 0.74987 0.14564 -0.01468 0.23558 1.17442 0.81411 0.75587 0.55575 0.91895 0.93546 0.74930 -0.01566 0.10590 0.23664 1.17442 0.81429 0.74356 0.59227 0.81543 0.81865 0.94758 0.09260 0.10268 0.18514 0.51794 0.25323 0.51185 0.22215 0.50386 0.25557 0.50782 0.24224 0.51804 0.25809 0.51121 0.21462 0.51505 0.24865 0.51464 0.24609 0.51520 0.25082 0.51442 0.24672 0.51248 0.28946 0.51465 0.27572 0.45504 0.15139 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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.448543 -0.238607 -0.186583 -0.218007 0.050008 0.324568 0.203978 0.263501 0.104815 0.023867 -0.376990 -0.333374 -0.441277 -0.361610 -0.321489 -0.238392 -0.262887 -0.258665 -0.230741 -0.286630 0.228825 0.266000 0.240576 0.249943 0.223868 0.274172 0.236294 0.239266 0.233984 0.238861 0.198067 0.209632 0.393568 0.00000 1.97274196e+00 1.20762977e+00 6.84788354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0142 3.0695 1.7406 6.1314 -109.8082 -112.5704 -120.6043 -1.8811 -6.6175 0.3700 4.5194 1.7573 -6.2767 -1.8811 -6.6175 0.3700 112.0061 67.2264 -54.3293 61.7311 -28.6595 14.3064 -8.7863 -14.8843 -19.9306 -13.2650 -3975.0676 -2864.4071 -274.1695 67.2145 -187.4982 -177.1883 153.8996 -88.5546 196.6090 -1119.6635 -764.4122 -604.4740 61.6028 -11.5168 3.4099 0 -892.9029247 6.523E-9 8.908E-5 3.360068,1.3064845,-4.6665526,-1.3985278,-4.9199618,0.2751168 C01 [X(C15H13N3O2)] 1.972742 1.2076298 0.6847884 @ 0.000243547 0.000051487 -0.000017239 -0.000435508 -0.000031670 0.000000353 -0.000070561 0.000203864 -0.000198165 -0.000036746 -0.000063523 -0.000009457 0.000482760 -0.000109016 0.000154315 0.000032440 0.000008223 0.000011341 -0.000042405 -0.000012447 0.000036266 -0.000005588 -0.000001068 -0.000009771 0.000113263 0.000017336 -0.000129504 0.000001941 0.000021373 0.000055900 -0.000014007 -0.000018271 -0.000001192 0.000020061 0.000014367 0.000005249 -0.000060124 -0.000082566 0.000099658 -0.000007494 -0.000008928 0.000005448 0.000028472 -0.000006150 -0.000009392 -0.000010892 0.000003651 -0.000005469 -0.000000404 -0.000022694 -0.000003921 -0.000000190 0.000001834 -0.000002970 -0.000011385 0.000009775 -0.000000943 -0.000167851 0.000197333 -0.000090692 -0.000000616 0.000003490 -0.000003924 -0.000015841 -0.000012846 -0.000000402 0.000015919 0.000002481 -0.000019116 0.000008165 -0.000018516 -0.000014808 0.000002043 0.000004545 0.000014751 -0.000000242 0.000004035 0.000004347 -0.000002675 -0.000004612 0.000004624 -0.000001219 -0.000002350 -0.000013301 -0.000005081 0.000012489 0.000010858 -0.000007580 0.000001005 0.000003154 0.000023183 -0.000033040 0.000039859 0.000035283 -0.000027419 0.000014689 -0.000110667 -0.000102173 0.000069456 254.17939999999987 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282637 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20519.inp" -scrdir="/scratch/" chk=000282637-Freq.chk nprocshared=4 mem=3GB #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 000282637 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000510 0.000093 0.016556 0.003766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.027657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.7030238400 226 532 226 70 70 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 33 33 33 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 0 254.17939999999987 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613589 0.000000 3.210446 2.261402 0.000000 2.700392 4.499254 2.324945 0.000000 4.301120 1.276855 1.421814 3.518391 0.000000 5.542036 5.640041 3.818418 2.854970 4.378429 0.000000 4.890908 4.235257 2.537406 2.459382 2.988210 1.446475 0.000000 5.053134 6.322136 4.260360 2.472180 5.109952 1.463030 2.512795 0.000000 3.447960 3.556651 1.432049 1.333651 2.432103 2.481114 1.462298 2.831702 0.000000 3.696915 5.802604 3.637075 1.395267 4.723743 2.484830 2.847313 1.437067 2.372898 0.000000 6.964240 6.579631 5.003468 4.281368 5.325799 1.427166 2.469046 2.528839 3.785826 3.810179 0.000000 5.932684 4.035678 3.023487 3.769787 2.907464 2.481293 1.429336 3.815282 2.548767 4.275200 2.825516 0.000000 2.497485 2.692950 1.489444 2.859577 2.526682 4.994440 3.844869 5.160783 2.559037 4.225723 6.257331 4.386472 0.000000 6.128674 7.736213 5.678801 3.746354 6.517455 2.553240 3.847711 1.426290 4.253885 2.453137 3.022452 5.032555 6.516032 0.000000 3.761682 6.865543 4.730920 2.413575 5.895971 3.804042 4.272092 2.489026 3.647815 1.425831 5.014192 5.699466 4.998053 2.834422 0.000000 7.704009 6.437673 5.248676 5.124296 5.265649 2.463739 2.843852 3.810709 4.304857 4.946911 1.399903 2.444151 6.584337 4.421796 6.250988 0.000000 7.256903 5.280168 4.421984 4.918019 4.210984 2.854067 2.459789 4.316237 3.819821 5.134605 2.445325 1.399405 5.772184 5.263206 6.539723 1.421998 0.000000 6.157358 8.541560 6.414626 4.215476 7.389708 3.826306 4.972028 2.461569 5.056101 2.821196 4.423480 6.264050 7.024672 1.402380 2.444623 5.822020 6.617746 0.000000 5.116956 8.163022 6.019885 3.698715 7.126819 4.321671 5.147775 2.860354 4.816819 2.446627 5.258684 6.549078 6.372475 2.455257 1.399843 6.614955 7.171010 1.425029 0.000000 1.449960 3.407325 2.563112 3.205497 3.408660 5.804769 4.825896 5.673554 3.393065 4.491111 7.164598 5.566337 1.553393 6.923801 4.911766 7.657616 6.957446 7.189798 6.306323 0.000000 7.628040 7.624019 5.965328 4.936344 6.359466 2.186646 3.464595 2.762263 4.664693 4.184119 1.093526 3.918873 7.162265 2.695952 5.176811 2.153902 3.430479 4.050536 5.124417 7.981965 0.000000 5.867091 3.184161 2.705534 4.117380 2.245212 3.469418 2.183645 4.692322 2.789735 4.905214 3.915920 1.090504 3.988411 5.990776 6.298620 3.431278 2.158160 7.153055 7.288875 5.242066 5.009242 0.000000 3.420684 2.273428 2.076935 3.907604 2.583340 5.759985 4.479584 6.105212 3.383185 5.272576 6.916404 4.706665 1.105071 7.489062 6.095531 7.048733 6.061366 8.071982 7.462902 2.186986 7.886352 4.073294 0.000000 2.638862 3.669448 2.103879 2.768433 3.358841 4.889656 3.910492 4.929128 2.695817 3.974298 6.153663 4.570712 1.103188 6.210122 4.653579 6.575282 5.886621 6.650064 5.980333 2.182738 6.990666 4.327052 1.810630 0.000000 7.144943 8.334712 6.375310 4.652853 7.078843 2.811690 4.243193 2.191612 4.945999 3.453803 2.724185 5.212750 7.334134 1.094119 3.928226 4.069300 5.147896 2.154512 3.438081 7.853256 2.034372 6.252512 8.248800 7.045820 0.000000 3.041969 6.790600 4.752499 2.609505 5.977033 4.656837 4.863487 3.467816 3.942006 2.172509 5.954860 6.264458 4.717439 3.928788 1.094672 7.118640 7.250961 3.449219 2.182208 4.357252 6.207463 6.713734 5.814322 4.380646 5.022726 0.000000 8.793019 7.401174 6.323377 6.194033 6.265376 3.453336 3.939107 4.692092 5.400043 5.925202 2.165600 3.434151 7.659717 5.071830 7.172023 1.095271 2.185468 6.463865 7.399766 8.749998 2.476513 4.332468 8.087048 7.637125 4.510592 8.088557 0.000000 8.090448 5.546833 5.081598 5.889274 4.643513 3.948742 3.450255 5.410728 4.708907 6.200085 3.435473 2.164024 6.394317 6.335243 7.612729 2.186366 1.094722 7.699699 8.264594 7.643988 4.329995 2.484365 6.516667 6.565512 6.159026 8.292508 2.517037 0.000000 7.183302 9.617780 7.501964 5.310530 8.452109 4.714949 5.955974 3.450545 6.131681 3.916400 5.083173 7.189286 8.115503 2.165675 3.433545 6.470899 7.408035 1.095210 2.185756 8.258867 4.504603 8.123946 9.162596 7.717208 2.472769 4.354349 6.978270 8.467625 0.000000 5.557006 9.016739 6.898379 4.579086 8.041665 5.416537 6.212078 3.955211 5.779778 3.441956 6.332068 7.622448 7.100041 3.443503 2.167571 7.697723 8.265193 2.188452 1.094906 6.865803 6.137629 8.332178 8.198630 6.678221 4.334018 2.522918 8.460099 9.358508 2.515232 0.000000 2.132408 3.009485 2.732446 3.631628 3.144443 6.030248 4.996640 5.999573 3.652920 4.909722 7.340738 5.629415 2.185953 7.264014 5.403191 7.758857 7.004513 7.591128 6.769790 1.111223 8.184568 5.237985 2.588801 3.088047 8.150594 4.910660 8.835327 7.638107 8.655115 7.352979 0.000000 2.068047 3.962805 3.464423 4.186329 4.230001 6.809119 5.809684 6.655256 4.391353 5.430527 8.163921 6.476459 2.163441 7.877953 5.721245 8.626246 7.872353 8.068514 7.099599 1.106005 8.985364 6.064880 2.403854 2.587747 8.828522 5.044798 9.715132 8.505451 9.121521 7.565437 1.794371 0.000000 1.022116 4.538898 2.755028 1.703729 3.952725 4.552036 4.009834 4.031987 2.619543 2.690165 5.978001 5.161861 2.472184 5.131712 2.925065 6.778005 6.432071 5.246533 4.315801 1.992756 6.615338 5.242671 3.544450 2.507708 6.134850 2.418302 7.859040 7.325040 6.299312 4.894683 2.573762 2.858306 0.000000 C15H13N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:16,17,18,19,11,14,12,15,13,20,6,8,7,10,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:33OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3s4s7;s4s8;s6;s7;s3;s8;s10;s11;s12s16;s14;s15s18;s1s13;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4345832 0.3186541 0.1876263 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= 10731 NPrTT= 55737 LenC2= 9633 LenP2D= 31641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -892.559645465561 -891.873613142905 0.686032322656 -892.214391592373 -0.340778449468 -890.681465691523 1.532925900850 -892.832782540158 -2.151316848635 -892.834330577922 -0.001548037764 -892.898301731504 -0.063971153582 -892.902132667348 -0.003830935843 -892.902626742216 -0.000494074869 -892.902706718093 -0.000079975877 -892.902725036398 -0.000018318305 -892.902912619159 -0.000187582761 -892.902904939509 0.000007679650 -892.902913993290 -0.000009053781 -892.902914182835 -0.000000189545 -892.902914213598 -0.000000030763 -892.902914292847 -0.000000079249 -892.902914296000 -0.000000003153 -892.902914296140 -0.000000000140 -892.902914296173 -0.000000000033 -892.902914296 20 8.886794547931e+02 -5.021801010211e+03 1.769515617282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858008. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 9.54D+02 1.68D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.04D+02 3.64D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.19D+00 1.01D-01. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 9.19D-04 2.26D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.51D-07 5.56D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.86D-11 6.63D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.85D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.582 -27.253 269.004 -0.441 -1.593 85.284 613.645 -117.994 602.221 13.985 -16.235 143.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2633.600S 2018-03-30T21:30:05.000+02:00 -18.80034 -18.71703 -14.12745 -14.08709 -14.03218 -10.01366 -9.96602 -9.95272 -9.95248 -9.94633 -9.94476 -9.93743 -9.93422 -9.93136 -9.92991 -9.92964 -9.92940 -9.92894 -9.92777 -9.92448 -1.06162 -0.92921 -0.89174 -0.87096 -0.80862 -0.79256 -0.73342 -0.72330 -0.70572 -0.69654 -0.68223 -0.63799 -0.60246 -0.59949 -0.58274 -0.55315 -0.54431 -0.51554 -0.49842 -0.48209 -0.46928 -0.45554 -0.45038 -0.44361 -0.43151 -0.41705 -0.41031 -0.40751 -0.40190 -0.39970 -0.39602 -0.38623 -0.35952 -0.35448 -0.34943 -0.34882 -0.34678 -0.33904 -0.33317 -0.32914 -0.31766 -0.28531 -0.28085 -0.27321 -0.25480 -0.23302 -0.22934 -0.21965 -0.20407 -0.18915 -0.12399 -0.09699 -0.08795 -0.05632 -0.02738 -0.00242 0.06182 0.07113 0.07483 0.08259 0.09466 0.10129 0.10418 0.11231 0.11434 0.11942 0.12445 0.13040 0.13502 0.13662 0.15060 0.15567 0.17118 0.17638 0.18504 0.18859 0.19692 0.20328 0.20683 0.21379 0.21970 0.22998 0.23361 0.23922 0.24247 0.24494 0.26077 0.26678 0.26732 0.27471 0.27607 0.28288 0.29697 0.30085 0.30697 0.31675 0.32315 0.32377 0.33568 0.33907 0.34415 0.35130 0.35197 0.35625 0.35721 0.36088 0.36644 0.37800 0.38297 0.38947 0.39125 0.39658 0.40409 0.40751 0.41320 0.42559 0.43204 0.44662 0.45213 0.45998 0.46689 0.48301 0.49945 0.50314 0.52061 0.53317 0.53502 0.54360 0.56418 0.57452 0.58927 0.59431 0.60231 0.61347 0.62065 0.64041 0.64948 0.66760 0.67478 0.68249 0.70582 0.70999 0.71400 0.74284 0.76700 0.79320 0.79776 0.82903 0.83332 0.84545 0.88399 0.90555 0.91393 0.92573 0.93795 0.94730 0.96135 0.96479 0.98314 0.99270 1.00453 1.00574 1.02669 1.03779 1.07269 1.10418 1.12089 1.12405 1.13509 1.15127 1.15967 1.17060 1.19022 1.20554 1.22640 1.25154 1.28350 1.31277 1.34838 1.38988 1.41425 1.45028 1.49274 1.54915 1.64456 1.75211 22.24183 22.43279 22.48443 22.49583 22.54476 22.56157 22.58019 22.60683 22.62052 22.64910 22.66717 22.69501 22.73009 22.75423 22.77917 31.32610 31.47802 31.56003 41.46982 41.56975 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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.448541 -0.238600 -0.186682 -0.217980 0.050028 0.324557 0.203971 0.263497 0.105137 0.023522 -0.376922 -0.333263 -0.441286 -0.361600 -0.321392 -0.238372 -0.262894 -0.258633 -0.230788 -0.286711 0.228806 0.265940 0.240597 0.249924 0.223884 0.274110 0.236276 0.239266 0.233985 0.238880 0.198102 0.209647 0.393535 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 19 20 O O N N N C C C C C C C C C C C C C C C -0.055006 -0.238600 -0.186682 -0.217980 0.050028 0.324557 0.203971 0.263497 0.105137 0.023522 -0.148116 -0.067323 0.049235 -0.137716 -0.047282 -0.002096 -0.023628 -0.024648 0.008092 0.121039 0.00000 2.06550856e+00 9.92815726e-01 7.52582685e-01 2.79582105e+02 -2.72525655e+01 2.69003689e+02 -4.41327902e-01 -1.59334435e+00 8.52841107e+01 -9.0941 -0.0003 0.0003 0.0006 4.1456 6.7202 32.0042 56.8820 76.2599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9891 56.8804 76.2515 93.9408 105.7464 119.9661 154.8716 207.2469 226.5620 238.6424 244.2236 290.2639 314.7081 337.7445 357.8785 410.8685 421.3740 426.7485 450.9689 473.3709 514.8135 518.4142 563.1063 590.0428 598.7234 614.2467 662.3860 707.4163 712.8412 728.6497 740.6436 765.4644 776.0326 790.2747 795.4739 810.0304 856.4898 874.2358 880.8771 896.5152 958.8018 963.8053 965.2099 976.7221 992.8993 994.8744 998.0313 1038.8051 1047.8828 1056.2681 1082.9464 1101.7862 1141.5892 1160.5997 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