Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 26-Jul-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 20 20 44 45 469 (5D, 7F) def2TZVPP 54 54 C1[X(C9H10I)] C1[X(C9H10I)] UM062X def2TZVPP FTS # opt=(ts,noeigentest,calcfc,maxstep=10) freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc)guess=mix 235.00077 0 2 AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-2.3472,2.1578,-.1283;-3.6713,1.8703,-.3457;-4.1047,.5431,-.1858;-3.2161,-.494,.1906;-1.8523,-.1639,.4082;-1.4804,1.1246,.2428;-1.985,3.1716,-.2437;-4.3744,2.6418,-.634;-1.1508,-.9367,.6995;.8941,1.7207,.61;.8735,2.1484,-.3856;1.4855,.5392,.8345;1.5913,.1724,1.8497;2.0335,-.3142,-.2414;1.7685,-1.3617,-.1341;1.7782,.0446,-1.2331;4.1901,-.3106,-.1454;.5797,2.3524,1.4294;-3.572,-1.3951,.2873;-5.0375,.3053,-.3321; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-15186637/Gau-2960034.inp" -scrdir="/work/mr11xiby-G16-15186637/" Mem=382GB CPU=2-15,18-31,34-47,50-63,66-79,82-95,98-111,113-120 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/C6H5_rad_Allyliodid_DB_PRC_TS_m06. # opt=(ts,noeigentest,calcfc,maxstep=10) freq=noraman m062x/def2tzvpp 1/5=1,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/5=1,8=10,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms C10 and C6 Dist= 4.68D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 12 14 14 14 2 6 7 3 8 4 20 5 19 6 9 10 11 12 18 13 14 15 16 17 1.3722 1.3988 1.0827 1.4053 1.083 1.4166 0.9737 1.4199 0.9737 1.3513 1.0836 2.4755 1.0838 1.3401 1.0814 1.0846 1.4785 1.0858 1.0851 2.1588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 12 10 10 13 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 6 7 7 3 8 8 4 20 20 5 19 19 6 9 9 5 10 10 11 12 18 12 18 18 13 14 14 15 16 17 16 17 17 119.0223 120.1431 120.8346 118.5234 121.2891 120.1875 121.878 120.6014 117.5206 118.2315 118.3347 123.4337 117.855 119.8154 122.3294 124.4897 117.1241 118.386 86.5932 103.6444 88.52 120.677 117.3827 121.0945 119.8685 123.4018 116.7254 113.2344 112.7686 109.693 110.601 103.9453 105.9677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 3 3 19 19 4 4 9 9 1 1 1 5 5 5 6 6 11 11 18 18 10 10 10 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 3 8 3 8 5 10 5 10 4 20 4 20 5 19 5 19 6 9 6 9 1 10 1 10 11 12 18 11 12 18 13 14 13 14 13 14 15 16 17 15 16 17 0.0033 179.9833 -179.9851 -0.005 -0.0122 179.8087 179.9761 -0.203 0.0031 179.9819 -179.9772 0.0017 -0.0015 179.9435 -179.981 -0.0359 -0.0065 179.835 -179.9485 -0.107 0.0136 -179.8052 -179.8236 0.3575 -54.185 -174.9483 63.3595 125.6473 4.8839 -116.8082 -92.2816 88.498 173.5379 -5.6825 4.343 -174.8773 -134.9701 -8.4245 109.4217 45.7868 172.3325 -69.8213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 533 A 469 A 738 533 555.6606196183 20 1.00e+00 60 F Berny optimization. saddle point Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03389 0.00030 0.00210 0.00435 0.01010 0.01625 0.01714 0.01881 0.02208 0.02322 0.02394 0.02587 0.02616 0.02930 0.02982 0.03077 0.03569 0.04571 0.05031 0.06303 0.06396 0.07176 0.10307 0.10710 0.11193 0.11254 0.11485 0.12137 0.12323 0.13546 0.15629 0.15826 0.16745 0.18021 0.18180 0.19722 0.24160 0.33528 0.35204 0.35664 0.35684 0.35704 0.35939 0.36087 0.36221 0.36643 0.38084 0.39706 0.42272 0.43342 0.50860 0.53514 0.58130 0.66497 2.705193639e-10 0.00000000e+00 Linear search 1 2 0.00072712 0.00000031 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.63502 2.59341 2.04651 2.62602 2.04556 2.62592 2.04367 2.63420 2.04558 2.59065 2.04742 4.48551 2.04681 2.53800 2.04237 2.04779 2.78627 2.05026 2.04985 4.11596 2.04500 2.10989 2.12830 2.09683 2.09091 2.09544 2.10362 2.08943 2.09014 2.09556 2.09507 2.09256 2.04720 2.11705 2.11893 2.17818 2.06928 2.03505 1.48503 1.85510 1.55354 2.10524 2.04336 2.11357 2.09848 2.14172 2.04248 1.98434 1.96890 1.93834 1.92978 1.79713 1.83176 -0.00105 3.14134 3.14039 -0.00040 0.00168 3.10214 -3.13976 -0.03930 0.00037 -3.14072 3.14116 0.00007 -0.00018 3.14112 3.14090 -0.00099 0.00070 3.13867 -3.14060 -0.00263 -0.00151 -3.10270 -3.13947 0.04253 -0.95539 -3.05847 1.09160 2.14843 0.04535 -2.08776 -1.62423 1.48235 3.01884 -0.15776 0.10248 -3.07413 -2.36400 -0.14875 1.90214 0.74363 2.95888 -1.27341 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 -0.00000 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 0.00000 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 0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00014 0.00010 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00044 0.00002 -0.00043 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00043 -0.00001 0.00044 -0.00079 -0.00074 -0.00078 -0.00120 -0.00116 -0.00119 -0.00016 -0.00014 -0.00005 -0.00003 -0.00007 -0.00005 -0.00042 -0.00040 -0.00044 -0.00040 -0.00038 -0.00042 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00014 0.00010 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00044 0.00002 -0.00043 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00043 -0.00001 0.00044 -0.00079 -0.00074 -0.00078 -0.00120 -0.00116 -0.00119 -0.00016 -0.00014 -0.00005 -0.00003 -0.00007 -0.00005 -0.00042 -0.00040 -0.00044 -0.00040 -0.00038 -0.00042 2.63502 2.59340 2.04651 2.62602 2.04556 2.62592 2.04367 2.63420 2.04557 2.59065 2.04742 4.48561 2.04681 2.53800 2.04237 2.04779 2.78627 2.05026 2.04985 4.11599 2.04499 2.10989 2.12830 2.09683 2.09091 2.09544 2.10362 2.08943 2.09014 2.09556 2.09507 2.09256 2.04719 2.11705 2.11893 2.17818 2.06925 2.03505 1.48489 1.85520 1.55356 2.10523 2.04336 2.11358 2.09849 2.14171 2.04249 1.98434 1.96890 1.93836 1.92978 1.79713 1.83172 -0.00106 3.14134 3.14038 -0.00041 0.00169 3.10170 -3.13974 -0.03973 0.00037 -3.14071 3.14115 0.00008 -0.00019 3.14112 3.14089 -0.00099 0.00070 3.13867 -3.14060 -0.00264 -0.00151 -3.10226 -3.13948 0.04296 -0.95618 -3.05921 1.09082 2.14723 0.04420 -2.08896 -1.62439 1.48221 3.01880 -0.15779 0.10241 -3.07418 -2.36442 -0.14915 1.90171 0.74323 2.95850 -1.27383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002760 0.000727 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.528609e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 12 14 14 14 2 6 7 3 8 4 20 5 19 6 9 10 11 12 18 13 14 15 16 17 1.3944 1.3724 1.083 1.3896 1.0825 1.3896 1.0815 1.394 1.0825 1.3709 1.0834 2.3736 1.0831 1.3431 1.0808 1.0836 1.4744 1.085 1.0847 2.1781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 12 10 10 13 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 6 7 7 3 8 8 4 20 20 5 19 19 6 9 9 5 10 10 11 12 18 12 18 18 13 14 14 15 16 17 16 17 17 117.1697 120.8877 121.9426 120.1395 119.8006 120.0599 120.5283 119.7154 119.7563 120.0665 120.0388 119.8947 117.2957 121.2981 121.4059 124.8003 118.5609 116.5997 85.0861 106.2894 89.0114 120.6213 117.0761 121.0985 120.2341 122.7117 117.0255 113.694 112.8094 111.0588 110.568 102.9681 104.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 3 3 19 19 4 4 9 9 1 1 1 5 5 5 6 6 11 11 18 18 10 10 10 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 3 8 3 8 5 10 5 10 4 20 4 20 5 19 5 19 6 9 6 9 1 10 1 10 11 12 18 11 12 18 13 14 13 14 13 14 15 16 17 15 16 -0.0601 179.9857 179.9311 -0.0231 0.0962 177.7395 -179.8949 -2.2516 0.0209 -179.9498 179.975 0.0043 -0.0105 179.9727 179.9602 -0.0565 0.0401 179.8324 -179.9432 -0.1509 -0.0863 -177.7713 -179.8784 2.4366 -54.74 -175.2373 62.5441 123.0957 2.5985 -119.6201 -93.0613 84.9325 172.967 -9.0392 5.8715 -176.1347 -135.4474 -8.5226 108.9848 42.6068 169.5316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-2.3472,2.1578,-.1283;-3.6712,1.8703,-.3457;-4.1047,.5431,-.1858;-3.2161,-.494,.1906;-1.8523,-.1639,.4082;-1.4804,1.1246,.2428;-1.985,3.1716,-.2437;-4.3744,2.6418,-.634;-1.1508,-.9367,.6995;.8941,1.7207,.61;.8735,2.1484,-.3856;1.4855,.5392,.8345;1.5913,.1724,1.8497;2.0335,-.3142,-.2414;1.7685,-1.3617,-.1341;1.7782,.0446,-1.2331;4.1901,-.3106,-.1454;.5797,2.3524,1.4294;-3.572,-1.3951,.2873;-5.0375,.3053,-.3321; 0.000000 1.372205 0.000000 2.387343 1.405286 0.000000 2.808673 2.466642 1.416618 0.000000 2.433785 2.831009 2.434302 1.419881 0.000000 1.398781 2.387874 2.721898 2.373834 1.351314 0.000000 1.082736 2.132468 3.377244 3.891118 3.401245 2.163669 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AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-3.7502,1.2559,-.2773;-4.9846,.6575,-.5273;-5.1578,-.7034,-.3061;-4.1073,-1.4813,.1653;-2.8668,-.8989,.4205;-2.7442,.4466,.1879;-3.6014,2.3152,-.4465;-5.808,1.2562,-.895;-2.0349,-1.486,.7909;-.6,1.3971,.5526;-.6703,1.7197,-.479;.2084,.3817,.8982;.3615,.1375,1.9428;.8863,-.4708,-.0955;.8387,-1.5302,.134;.5483,-.285,-1.1094;3.0277,-.075,-.1355;-1.0348,2.0442,1.3011;-4.2512,-2.5406,.3352;-6.1179,-1.1606,-.5031; 3.2263948 0.2047273 0.1974593 0.7756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 6.00D-14 1.59D-09 XBig12= 2.12D-01 1.35D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.00D-14 1.59D-09 XBig12= 3.85D-02 5.11D-02. 57 vectors produced by pass 2 Test12= 6.00D-14 1.59D-09 XBig12= 1.23D-03 9.29D-03. 57 vectors produced by pass 3 Test12= 6.00D-14 1.59D-09 XBig12= 2.54D-05 1.29D-03. 57 vectors produced by pass 4 Test12= 6.00D-14 1.59D-09 XBig12= 4.77D-07 1.74D-04. 57 vectors produced by pass 5 Test12= 6.00D-14 1.59D-09 XBig12= 5.61D-09 1.31D-05. 57 vectors produced by pass 6 Test12= 6.00D-14 1.59D-09 XBig12= 5.00D-11 8.62D-07. 38 vectors produced by pass 7 Test12= 6.00D-14 1.59D-09 XBig12= 3.97D-13 6.59D-08. 6 vectors produced by pass 8 Test12= 6.00D-14 1.59D-09 XBig12= 3.11D-15 3.98D-09. 3 vectors produced by pass 9 Test12= 6.00D-14 1.59D-09 XBig12= 9.20D-16 2.60D-09. 3 vectors produced by pass 10 Test12= 6.00D-14 1.59D-09 XBig12= 3.55D-15 7.22D-09. 2 vectors produced by pass 11 Test12= 6.00D-14 1.59D-09 XBig12= 1.17D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 451 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 225.413 -9.488 179.262 11.880 -9.387 127.434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H C H C H C H H I H H H 13 13 13 13 13 13 1 1 1 13 1 13 1 13 1 1 127 1 1 1 0.01306 0.04004 -0.00629 0.04007 0.00099 0.48072 0.00886 0.00228 0.00949 0.00508 0.00502 0.03053 -0.00358 -0.00992 0.00306 0.00020 0.00007 0.00459 0.00235 0.00080 14.68285 45.00939 -7.06901 45.04639 1.11210 540.41770 39.60765 10.19115 42.43171 5.71077 22.45330 34.32025 -16.00073 -11.14685 13.66098 0.89780 0.05978 20.51821 10.51951 3.58944 5.23920 16.06047 -2.52240 16.07367 0.39682 192.83447 14.13299 3.63646 15.14069 2.03774 8.01190 12.24632 -5.70946 -3.97747 4.87458 0.32036 0.02133 7.32141 3.75362 1.28080 4.89767 15.01352 -2.35797 15.02586 0.37096 180.26394 13.21169 3.39940 14.15369 1.90491 7.48961 11.44800 -5.33727 -3.71819 4.55681 0.29947 0.01994 6.84414 3.50893 1.19731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.065843 0.033190 0.026043 0.025185 -0.008716 0.647754 -0.002336 0.005543 -0.008031 -0.043274 0.008666 0.127398 -0.002398 -0.011292 0.001371 0.002750 0.017115 0.001261 -0.002833 0.001110 0.007040 -0.024818 0.018810 -0.016995 0.094743 -0.297158 0.011156 -0.002063 0.018306 0.000533 0.002620 -0.004594 -0.011071 0.005364 0.000641 -0.003481 -0.009252 0.003721 0.008191 0.001590 -0.072883 -0.008371 -0.044853 -0.008190 -0.086027 -0.350596 -0.008819 -0.003480 -0.010274 0.042741 -0.011286 -0.122804 0.013468 0.005928 -0.002013 0.000731 -0.007863 -0.004982 -0.005358 -0.002700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.040571 0.021022 0.007772 0.031884 0.030219 0.515904 -0.013586 -0.004433 -0.002421 -0.077149 0.006722 0.176316 0.005143 -0.008890 -0.003369 -0.001153 -0.000947 0.007157 0.005280 -0.000383 0.046866 0.006401 0.018106 0.002367 0.016343 0.162568 0.004779 0.003375 0.001330 -0.007610 -0.006392 0.028074 0.008095 -0.003723 -0.001479 -0.004140 -0.005336 0.010476 -0.000304 0.001149 -0.028201 0.008234 -0.011034 0.010011 -0.027577 0.117208 -0.007599 -0.001596 -0.006289 -0.010525 -0.002586 0.017417 -0.008491 0.001341 0.002583 0.002078 0.000001 0.002714 -0.001219 -0.000975 -0.2411 0.1766 0.9543 0.4748 0.8791 -0.0428 0.8464 -0.4428 0.2958 -0.0899 -0.0135 0.1034 -12.069 -1.811 13.881 -4.307 -0.646 4.953 -4.026 -0.604 4.63 1 C 13 -0.2724 0.9318 -0.2399 -0.2363 0.1769 0.9554 0.9327 0.3169 0.172 -0.0331 -0.0084 0.0415 -4.44 -1.131 5.571 -1.584 -0.404 1.988 -1.481 -0.377 1.858 2 C 13 -0.2407 0.1765 0.9544 -0.3433 0.9043 -0.2538 0.9079 0.3887 0.157 -0.0515 0.019 0.0325 -6.905 2.544 4.362 -2.464 0.908 1.556 -2.303 0.848 1.455 3 C 13 -0.4352 0.8591 -0.2694 -0.2442 0.1754 0.9537 0.8666 0.4809 0.1335 -0.0363 -0.007 0.0432 -4.869 -0.933 5.803 -1.738 -0.333 2.071 -1.624 -0.311 1.936 4 C 13 -0.2419 0.1769 0.954 0.9407 -0.1983 0.2753 0.2379 0.964 -0.1184 -0.0953 -0.0103 0.1056 -12.786 -1.383 14.169 -4.562 -0.493 5.056 -4.265 -0.461 4.726 5 C 13 -0.3566 0.8984 -0.2562 -0.2417 0.1762 0.9542 0.9025 0.4022 0.1543 -0.5353 -0.3701 0.9055 -71.837 -49.668 121.505 -25.633 -17.723 43.356 -23.962 -16.568 40.53 6 C 13 -0.2165 0.1919 0.9572 0.8346 0.5451 0.0795 -0.5065 0.8161 -0.2782 -0.0114 -0.0108 0.0222 -6.095 -5.738 11.833 -2.175 -2.047 4.222 -2.033 -1.914 3.947 7 H 1 -0.234 0.1894 0.9536 0.4371 0.8966 -0.0708 0.8685 -0.4002 0.2926 -0.0046 -0.0041 0.0087 -2.468 -2.186 4.654 -0.881 -0.78 1.661 -0.823 -0.729 1.552 8 H 1 -0.2221 0.1823 0.9578 0.9705 0.1364 0.199 -0.0943 0.9737 -0.2072 -0.0118 -0.0081 0.0199 -6.285 -4.321 10.606 -2.243 -1.542 3.785 -2.097 -1.441 3.538 9 H 1 0.7937 0.6023 0.0852 -0.2062 0.1347 0.9692 -0.5722 0.7868 -0.2311 -0.1026 0.0429 0.0597 -13.772 5.756 8.016 -4.914 2.054 2.86 -4.594 1.92 2.674 10 C 13 0.2682 0.0434 0.9624 -0.5006 0.8598 0.1007 0.8231 0.5087 -0.2523 -0.0132 -0.0016 0.0148 -7.034 -0.851 7.886 -2.51 -0.304 2.814 -2.346 -0.284 2.63 11 H 1 -0.5054 0.6402 0.5785 0.2722 -0.518 0.8109 0.8188 0.5673 0.0876 -0.1281 -0.1245 0.2526 -17.184 -16.708 33.892 -6.132 -5.962 12.093 -5.732 -5.573 11.305 12 C 13 -0.4615 0.8176 0.3443 0.8308 0.5344 -0.1555 0.3111 -0.2143 0.9259 -0.0175 -6.0E-4 0.0182 -9.363 -0.322 9.686 -3.341 -0.115 3.456 -3.123 -0.108 3.231 13 H 1 0.9149 0.3805 0.1349 0.0904 -0.5187 0.8502 -0.3935 0.7656 0.5089 -0.0155 0.0047 0.0108 -2.085 0.633 1.452 -0.744 0.226 0.518 -0.696 0.211 0.484 14 C 13 -0.1728 -0.6014 0.78 0.7257 0.4578 0.5137 0.666 -0.6548 -0.3573 -0.0037 -0.0018 0.0055 -1.961 -0.961 2.922 -0.7 -0.343 1.043 -0.654 -0.321 0.975 15 H 1 -0.1218 0.8818 -0.4557 0.6457 0.4191 0.6384 0.7539 -0.2165 -0.6204 -0.0044 -0.0021 0.0065 -2.345 -1.116 3.461 -0.837 -0.398 1.235 -0.782 -0.372 1.155 16 H 1 0.1131 0.9095 0.4 0.1686 -0.4143 0.8944 0.9792 -0.0337 -0.2002 -0.0094 -0.0089 0.0182 -1.007 -0.953 1.96 -0.359 -0.34 0.7 -0.336 -0.318 0.654 17 I 127 -0.6292 0.1445 0.7637 -0.3756 0.8037 -0.4615 0.6805 0.5772 0.4514 -0.0131 -0.0012 0.0143 -6.989 -0.631 7.619 -2.494 -0.225 2.719 -2.331 -0.21 2.542 18 H 1 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-0.782 -0.64 1.422 19 H 1 -2.5495 -0.2520 0.0071 2.5619 -81.1377 -76.7749 -83.4148 -0.4551 2.4220 -1.6906 -0.6953 3.6676 -2.9723 -0.4551 2.4220 -1.6906 108.9333 -5.9479 -4.1076 33.9584 -0.4060 -19.7589 63.6168 0.5272 -1.5556 4.5327 -4752.0674 -434.4493 -200.2880 27.7857 94.9139 -11.4577 -8.3708 -23.5118 2.2474 -876.5331 -954.4704 -112.2260 -24.3543 -5.3699 -10.7197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -646.4600472 0.781542 0. 0.75054 3.674E-9 2.687E-6 -0.4598995,2.9519217,-2.4920222,0.1077421,1.515563,-1.1634526 C01 [X(C9H10I1)] -1.0040946 0.0816004 0.0326851 -0.000000002 -0.000000176 -0.000000168 -0.000002355 -0.000003678 0.000001511 -0.000003880 -0.000003416 0.000002728 -0.000000733 -0.000004628 0.000003128 0.000001342 -0.000002506 0.000000898 0.000001275 0.000002477 0.000001898 -0.000002078 -0.000000939 -0.000000832 -0.000001848 -0.000002645 0.000001756 0.000001949 0.000000620 0.000002129 -0.000006306 0.000000244 -0.000003051 -0.000000718 0.000000784 -0.000002880 0.000007758 0.000003067 -0.000002091 0.000001972 0.000002975 -0.000002069 -0.000003773 0.000000583 -0.000001311 0.000001080 0.000000878 -0.000000899 -0.000000310 0.000000629 -0.000001574 0.000001278 0.000003231 -0.000004923 -0.000001040 0.000002039 -0.000003443 0.000003624 0.000002353 0.000004193 0.000002765 -0.000001893 0.000004998 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-2.2999,2.1994,-.0993;-3.6277,1.8521,-.3457;-4.0389,.531,-.2162;-3.1356,-.4558,.1593;-1.8046,-.1257,.4096;-1.4462,1.1901,.2695;-1.9661,3.2249,-.1976;-4.3377,2.6147,-.6391;-1.0841,-.8786,.7062;.8424,1.7116,.6219;.8075,2.12,-.3807;1.4617,.5447,.864;1.5926,.1974,1.8821;1.9509,-.3361,-.2124;1.718,-1.3844,-.0576;1.6285,-.0155,-1.1973;4.1271,-.3271,-.3029;.5494,2.3664,1.4303;-3.4646,-1.4823,.2583;-5.0702,.2692,-.4098; Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 54 C1[X(C9H10I)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-2.2999,2.1994,-.0993;-3.6277,1.8521,-.3457;-4.0389,.531,-.2162;-3.1356,-.4558,.1593;-1.8046,-.1257,.4096;-1.4462,1.1901,.2695;-1.9661,3.2249,-.1976;-4.3377,2.6147,-.6391;-1.0841,-.8786,.7062;.8424,1.7116,.6219;.8075,2.12,-.3807;1.4617,.5447,.864;1.5926,.1974,1.8821;1.9509,-.3361,-.2124;1.718,-1.3844,-.0576;1.6285,-.0155,-1.1973;4.1271,-.3271,-.3029;.5494,2.3664,1.4303;-3.4646,-1.4823,.2583;-5.0702,.2692,-.4098; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 12 14 14 14 2 6 7 3 8 4 20 5 19 6 9 10 11 12 18 13 14 15 16 17 1.3944 1.3724 1.083 1.3896 1.0825 1.3896 1.0815 1.394 1.0825 1.3709 1.0834 2.3736 1.0831 1.3431 1.0808 1.0836 1.4744 1.085 1.0847 2.1781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 12 10 10 13 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 6 7 7 3 8 8 4 20 20 5 19 19 6 9 9 5 10 10 11 12 18 12 18 18 13 14 14 15 16 17 16 17 17 117.1697 120.8877 121.9426 120.1395 119.8006 120.0599 120.5283 119.7154 119.7563 120.0665 120.0388 119.8947 117.2957 121.2981 121.4059 124.8003 118.5609 116.5997 85.0861 106.2894 89.0114 120.6213 117.0761 121.0985 120.2341 122.7117 117.0255 113.694 112.8094 111.0588 110.568 102.9681 104.9521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 3 3 19 19 4 4 9 9 1 1 1 5 5 5 6 6 11 11 18 18 10 10 10 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 3 8 3 8 5 10 5 10 4 20 4 20 5 19 5 19 6 9 6 9 1 10 1 10 11 12 18 11 12 18 13 14 13 14 13 14 15 16 17 15 16 17 -0.0601 179.9857 179.9311 -0.0231 0.0962 177.7395 -179.8949 -2.2516 0.0209 -179.9498 179.975 0.0043 -0.0105 179.9727 179.9602 -0.0565 0.0401 179.8324 -179.9432 -0.1509 -0.0863 -177.7713 -179.8784 2.4366 -54.74 -175.2373 62.5441 123.0957 2.5985 -119.6201 -93.0613 84.9325 172.967 -9.0392 5.8715 -176.1347 -135.4474 -8.5226 108.9848 42.6068 169.5316 -72.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03715 0.00031 0.00165 0.00265 0.01001 0.01518 0.01646 0.01748 0.01880 0.02311 0.02383 0.02650 0.02849 0.02950 0.02972 0.03051 0.03977 0.04340 0.05611 0.06120 0.06453 0.07244 0.10546 0.10742 0.10846 0.11210 0.11401 0.12159 0.12199 0.13510 0.15104 0.15629 0.16286 0.17977 0.18218 0.19295 0.26520 0.33771 0.35344 0.35714 0.35811 0.35855 0.36112 0.36157 0.36208 0.36266 0.36570 0.36760 0.41826 0.42188 0.47382 0.49025 0.52708 0.56498 R12 D33 D34 A19 D36 1 -0.94779 -0.12703 -0.12640 0.12009 0.10957 D35 A21 R14 A18 R20 Angle between quadratic step and forces= 76.64 degrees. 1 2 0.00089842 0.00000048 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.63502 2.59341 2.04651 2.62602 2.04556 2.62592 2.04367 2.63420 2.04558 2.59065 2.04742 4.48551 2.04681 2.53800 2.04237 2.04779 2.78627 2.05026 2.04985 4.11596 2.04500 2.10989 2.12830 2.09683 2.09091 2.09544 2.10362 2.08943 2.09014 2.09556 2.09507 2.09256 2.04720 2.11705 2.11893 2.17818 2.06928 2.03505 1.48503 1.85510 1.55354 2.10524 2.04336 2.11357 2.09848 2.14172 2.04248 1.98434 1.96890 1.93834 1.92978 1.79713 1.83176 -0.00105 3.14134 3.14039 -0.00040 0.00168 3.10214 -3.13976 -0.03930 0.00037 -3.14072 3.14116 0.00007 -0.00018 3.14112 3.14090 -0.00099 0.00070 3.13867 -3.14060 -0.00263 -0.00151 -3.10270 -3.13947 0.04253 -0.95539 -3.05847 1.09160 2.14843 0.04535 -2.08776 -1.62423 1.48235 3.01884 -0.15776 0.10248 -3.07413 -2.36400 -0.14875 1.90214 0.74363 2.95888 -1.27341 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 -0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00012 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00025 0.00011 0.00011 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00005 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00069 0.00002 -0.00069 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00068 -0.00001 0.00068 -0.00077 -0.00070 -0.00077 -0.00142 -0.00135 -0.00142 -0.00030 -0.00032 -0.00007 -0.00009 -0.00009 -0.00011 -0.00048 -0.00046 -0.00050 -0.00050 -0.00048 -0.00053 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00012 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00025 0.00011 0.00011 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00005 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00069 0.00002 -0.00069 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00068 -0.00001 0.00068 -0.00077 -0.00070 -0.00077 -0.00142 -0.00135 -0.00142 -0.00030 -0.00032 -0.00007 -0.00009 -0.00009 -0.00011 -0.00048 -0.00046 -0.00050 -0.00050 -0.00048 -0.00053 2.63502 2.59340 2.04651 2.62602 2.04556 2.62592 2.04366 2.63420 2.04557 2.59065 2.04742 4.48563 2.04681 2.53800 2.04237 2.04779 2.78627 2.05026 2.04985 4.11600 2.04499 2.10989 2.12830 2.09683 2.09091 2.09544 2.10361 2.08942 2.09015 2.09556 2.09508 2.09255 2.04719 2.11706 2.11893 2.17819 2.06924 2.03505 1.48479 1.85521 1.55365 2.10523 2.04336 2.11358 2.09849 2.14170 2.04249 1.98434 1.96889 1.93837 1.92978 1.79713 1.83171 -0.00106 3.14134 3.14037 -0.00041 0.00170 3.10145 -3.13973 -0.03998 0.00037 -3.14070 3.14115 0.00008 -0.00019 3.14112 3.14088 -0.00099 0.00071 3.13867 -3.14060 -0.00264 -0.00152 -3.10202 -3.13948 0.04321 -0.95617 -3.05917 1.09083 2.14700 0.04400 -2.08918 -1.62452 1.48203 3.01878 -0.15785 0.10239 -3.07424 -2.36448 -0.14921 1.90164 0.74313 2.95840 -1.27394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003332 0.000898 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.826748e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 12 14 14 14 2 6 7 3 8 4 20 5 19 6 9 10 11 12 18 13 14 15 16 17 1.3944 1.3724 1.083 1.3896 1.0825 1.3896 1.0815 1.394 1.0825 1.3709 1.0834 2.3736 1.0831 1.3431 1.0808 1.0836 1.4744 1.085 1.0847 2.1781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 12 10 10 13 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 6 7 7 3 8 8 4 20 20 5 19 19 6 9 9 5 10 10 11 12 18 12 18 18 13 14 14 15 16 17 16 17 17 117.1697 120.8877 121.9426 120.1395 119.8006 120.0599 120.5283 119.7154 119.7563 120.0665 120.0388 119.8947 117.2957 121.2981 121.4059 124.8003 118.5609 116.5997 85.0861 106.2894 89.0114 120.6213 117.0761 121.0985 120.2341 122.7117 117.0255 113.694 112.8094 111.0588 110.568 102.9681 104.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 3 3 19 19 4 4 9 9 1 1 1 5 5 5 6 6 11 11 18 18 10 10 10 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 3 8 3 8 5 10 5 10 4 20 4 20 5 19 5 19 6 9 6 9 1 10 1 10 11 12 18 11 12 18 13 14 13 14 13 14 15 16 17 15 16 -0.0601 179.9857 179.9311 -0.0231 0.0962 177.7395 -179.8949 -2.2516 0.0209 -179.9498 179.975 0.0043 -0.0105 179.9727 179.9602 -0.0565 0.0401 179.8324 -179.9432 -0.1509 -0.0863 -177.7713 -179.8784 2.4366 -54.74 -175.2373 62.5441 123.0957 2.5985 -119.6201 -93.0613 84.9325 172.967 -9.0392 5.8715 -176.1347 -135.4474 -8.5226 108.9848 42.6068 169.5316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVPP (5D, 7F) 533 A 469 A 469 738 533 45 44 558.5464369457 20 20 20 1.00e+00 60 F 0.000000 1.394394 0.000000 2.412729 1.389630 0.000000 2.795634 2.413246 1.389579 0.000000 2.431113 2.793856 2.411423 1.393959 0.000000 1.372372 2.361222 2.718868 2.361193 1.370915 0.000000 1.082968 2.160458 3.399132 3.878564 3.409016 2.151480 0.000000 2.148567 1.082465 2.147033 3.392739 3.876312 3.348930 2.488329 0.000000 3.405982 3.877172 3.401225 2.164748 1.083447 2.145052 4.293399 4.959637 0.000000 3.260723 4.575790 5.091523 4.553725 3.229173 2.373631 3.293842 5.407317 3.229208 0.000000 3.121130 4.443407 5.102908 4.740752 3.534263 2.523261 2.991150 5.175352 3.708257 1.083128 0.000000 4.220880 5.392098 5.605715 4.757415 3.365254 3.037477 4.478883 6.338546 2.920978 1.343054 2.111609 0.000000 4.804759 5.912079 6.018997 5.074506 3.716697 3.580591 5.114241 6.882449 3.115385 2.108023 3.071339 1.083645 0.000000 4.950843 5.993856 6.052225 5.101437 3.812483 3.755282 5.293750 6.959538 3.217055 2.473463 2.714472 1.474428 2.190942 0.000000 5.384127 6.255709 6.069239 4.946348 3.769806 4.092378 5.902356 7.280228 2.948080 3.288431 3.635178 2.153308 2.506122 1.084952 0.000000 4.641503 5.642713 5.777576 4.972990 3.792160 3.613715 4.941704 6.544033 3.424374 2.628728 2.429279 2.142577 3.086968 1.084736 1.783451 0.000000 6.908724 8.055217 8.211376 7.278471 5.977711 5.804419 7.053662 8.967645 5.336566 3.974977 4.124800 3.037403 3.387175 2.178072 2.642294 2.672045 0.000000 3.238255 4.568041 5.208870 4.812438 3.576817 2.591078 3.116899 5.312993 3.704388 1.080778 1.845783 2.114557 2.448821 3.459212 4.200941 3.707003 4.801905 0.000000 3.878097 3.392612 2.146770 1.082474 2.149184 3.349030 4.961035 4.284066 2.496347 5.374392 5.624612 5.361403 5.570813 5.555423 5.193110 5.496327 7.699518 5.683198 0.000000 3.390666 2.142552 1.081466 2.142941 3.389870 3.800334 4.291505 2.467918 4.295477 6.172838 6.162280 6.660654 7.046336 7.049858 6.995519 6.750786 9.217153 6.274091 2.468195 0.000000 C9H10I(2) 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 0 235.00077 AuxInfo=1/0/N:3,2,4,1,5,6;10,12,14,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3/rA:20nC3C3C3C3C3C2HHHC3HC3HCHHIHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;;s10;s10;s12;s12;s14;s14;s14;s10;s4;s3;/rC:-3.7502,1.2559,-.2773;-4.9846,.6575,-.5273;-5.1578,-.7034,-.3061;-4.1073,-1.4813,.1653;-2.8668,-.8989,.4205;-2.7442,.4466,.1879;-3.6014,2.3152,-.4465;-5.808,1.2562,-.895;-2.0349,-1.486,.7909;-.6,1.3971,.5526;-.6703,1.7197,-.479;.2084,.3817,.8982;.3615,.1375,1.9428;.8863,-.4708,-.0955;.8387,-1.5302,.134;.5483,-.285,-1.1094;3.0277,-.075,-.1355;-1.0348,2.0442,1.3011;-4.2512,-2.5406,.3352;-6.1179,-1.1606,-.5031; 3.2263948 0.2047273 0.1974593 1 -646.460047224 0.7815 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.00D-14 1.59D-09 XBig12= 2.99D+02 6.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.00D-14 1.59D-09 XBig12= 3.26D+01 1.26D+00. 60 vectors produced by pass 2 Test12= 6.00D-14 1.59D-09 XBig12= 1.32D+00 2.16D-01. 60 vectors produced by pass 3 Test12= 6.00D-14 1.59D-09 XBig12= 4.16D-02 3.40D-02. 60 vectors produced by pass 4 Test12= 6.00D-14 1.59D-09 XBig12= 6.99D-04 3.75D-03. 60 vectors produced by pass 5 Test12= 6.00D-14 1.59D-09 XBig12= 9.56D-06 3.26D-04. 60 vectors produced by pass 6 Test12= 6.00D-14 1.59D-09 XBig12= 1.01D-07 2.56D-05. 40 vectors produced by pass 7 Test12= 6.00D-14 1.59D-09 XBig12= 9.33D-10 2.05D-06. 7 vectors produced by pass 8 Test12= 6.00D-14 1.59D-09 XBig12= 6.70D-12 2.48D-07. 3 vectors produced by pass 9 Test12= 6.00D-14 1.59D-09 XBig12= 5.00D-14 1.94D-08. 2 vectors produced by pass 10 Test12= 6.00D-14 1.59D-09 XBig12= 3.12D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.398 -4.155 126.300 9.053 -4.665 92.655 235.596 -7.338 178.813 12.839 -10.006 129.558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H C H C H C H H I H H H 13 13 13 13 13 13 1 1 1 13 1 13 1 13 1 1 127 1 1 1 0.00930 0.04112 -0.00587 0.03358 -0.00252 0.44343 0.00917 0.00251 0.00752 -0.00246 0.00705 0.03973 -0.00473 -0.01297 0.00401 0.00036 0.00009 0.00583 0.00251 0.00081 10.44949 46.23206 -6.59586 37.74930 -2.83422 498.50308 41.00944 11.21905 33.60718 -2.76772 31.52899 44.66586 -21.15581 -14.58453 17.91463 1.61538 0.08159 26.06364 11.23804 3.61015 3.72864 16.49675 -2.35357 13.46989 -1.01132 177.87829 14.63319 4.00324 11.99188 -0.98759 11.25033 15.93789 -7.54892 -5.20412 6.39239 0.57641 0.02911 9.30015 4.01001 1.28819 3.48557 15.42136 -2.20014 12.59181 -0.94539 166.28273 13.67928 3.74227 11.21015 -0.92321 10.51694 14.89893 -7.05682 -4.86487 5.97568 0.53883 0.02722 8.69389 3.74861 1.20422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.060962 0.032915 0.021671 0.020247 -0.012102 0.590008 -0.001729 0.005384 -0.006423 -0.059846 0.010099 0.153383 -0.004884 -0.019210 0.000836 0.002274 0.023735 0.001530 -0.002304 0.000920 0.005601 -0.023257 0.016885 -0.012592 0.087781 -0.263904 0.009252 -0.002165 0.016201 -0.001083 0.002688 0.009003 -0.014437 0.008984 0.001352 -0.003147 -0.013186 0.003524 0.006516 0.001065 -0.066564 -0.009657 -0.038556 -0.007655 -0.075679 -0.326104 -0.007523 -0.003218 -0.009778 0.060929 -0.012787 -0.162386 0.019321 0.010226 -0.002188 0.000873 -0.010549 -0.005053 -0.004213 -0.001985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.036328 0.024151 0.008154 0.026984 0.026596 0.499302 -0.012617 -0.004048 -0.002114 -0.105863 0.005409 0.237515 0.007922 -0.013825 -0.003432 -0.001594 -0.000755 0.007114 0.003751 0.000206 0.053261 0.007571 0.018781 0.002778 0.017168 0.183226 0.005215 0.003837 0.001790 -0.004710 -0.006387 0.015820 0.008718 -0.002720 -0.001579 -0.004334 -0.008954 0.011229 -0.000130 0.000969 -0.030324 0.009723 -0.010233 0.009397 -0.026018 0.131732 -0.007888 -0.001735 -0.006322 -0.011650 -0.002522 0.009731 -0.008876 0.002467 0.003093 0.003009 -0.000016 0.000600 -0.001080 -0.000627 PT37039.600S 2025-07-26T09:43:41.000 -10.59270 -10.56728 -10.55674 -10.55376 -10.55351 -10.55311 -10.55214 -10.55085 -10.54671 -7.09072 -5.08425 -5.07380 -5.07362 -2.05256 -2.04844 -2.04829 -2.03958 -2.03957 -0.97400 -0.91793 -0.85576 -0.84856 -0.81783 -0.73555 -0.69926 -0.68287 -0.65420 -0.60126 -0.56483 -0.53033 -0.52805 -0.51749 -0.50290 -0.47810 -0.46350 -0.45463 -0.43584 -0.42447 -0.41876 -0.35394 -0.32115 -0.31836 -0.31069 -0.30808 -0.25694 -0.01138 0.01187 0.01802 0.05761 0.07415 0.08722 0.09129 0.10190 0.11751 0.11831 0.13529 0.14722 0.15113 0.15930 0.17340 0.17630 0.18539 0.19039 0.20201 0.20390 0.21550 0.21698 0.22506 0.23181 0.24313 0.24666 0.25177 0.26200 0.26993 0.27920 0.28493 0.28742 0.29316 0.30050 0.31161 0.32824 0.34246 0.35289 0.36253 0.36764 0.37106 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -646.4600472 0.781542 0. 0.75054 2.783E-9 2.687E-6 0.1595875 0.1700578 -646.2899894 -646.2890453 -646.3426309 -0.4598587,2.9519002,-2.4920414,0.1077361,1.5155664,-1.163454 C01 [X(C9H10I1)] -1.0040965 0.0815986 0.0326852 -0.410706 0.083645 -0.0179694 -0.1743316 0.0981762 -0.025675 -0.0377404 -0.0132501 -0.1039892 0.0581657 -0.0317937 0.0496902 0.0831584 0.0454633 -0.0347388 0.0240282 -0.0373103 -0.1107497 -0.0012989 0.0570458 0.0364916 0.0451897 -0.1253981 0.0090439 0.0242703 0.0107685 -0.1334432 0.0923086 0.0208668 0.0332981 -0.0647153 0.1214412 -0.0381847 0.0586718 -0.0350994 -0.1097223 -0.4633387 -0.0250733 0.001624 -0.0955632 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