Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se F N C C C C C H H H H H H 1 2 1 3 1 2 4 4 4 4 4 5 5 5 5 5 5 224.02210959999996 AuxInfo=1/0/N:9,8,10,7,11,1,3,5,6,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,11.3/rA:17nFNFSe3FNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s6;s7;s8;s9;s6s10;s7;s8;s9;s9;s10;s11;/rC:2.8726,.8529,.0009;1.5574,1.0686,-.2219;1.4594,1.1175,-1.5729;.742,-.6799,.1779;1.0517,-.3369,1.8331;-.8907,-.1917,-.0884;-1.7973,-1.1564,-.6271;-3.0869,-.8843,-.7483;-3.7076,.4023,-.3306;-2.7007,1.3303,.2495;-1.4079,1.0547,.3637;-1.3666,-2.0954,-.9492;-3.715,-1.649,-1.1847;-4.206,.8751,-1.1842;-4.5084,.2183,.3937;-3.0306,2.2967,.6064;-.7017,1.748,.7951; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 614 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F3H6N2Se_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 110 Dim 839 ENuc 1041.6225270315 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.717e-05 Time for diagonalization 0.204 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.361 sec 9 7 9 34 9 7 6 6 6 6 6 1 1 1 1 1 1 224.02210959999996 AuxInfo=1/0/N:9,8,10,7,11,1,3,5,6,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,11.3/rA:17nFNFSe3FNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s6;s7;s8;s9;s6s10;s7;s8;s9;s9;s10;s11;/rC:2.8726,.8529,.0009;1.5574,1.0686,-.2219;1.4594,1.1175,-1.5729;.742,-.6799,.1779;1.0517,-.3369,1.8331;-.8907,-.1917,-.0884;-1.7973,-1.1564,-.6271;-3.0869,-.8843,-.7483;-3.7076,.4023,-.3306;-2.7007,1.3303,.2495;-1.4079,1.0547,.3637;-1.3666,-2.0954,-.9492;-3.715,-1.649,-1.1847;-4.206,.8751,-1.1842;-4.5084,.2183,.3937;-3.0306,2.2967,.6064;-.7017,1.748,.7951; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 224.02210959999996 AuxInfo=1/0/N:9,8,10,7,11,1,3,5,6,2,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,11.3/rA:17nFNFSe3FNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s6;s7;s8;s9;s6s10;s7;s8;s9;s9;s10;s11;/rC:2.8726,.8529,.0009;1.5574,1.0686,-.2219;1.4594,1.1175,-1.5729;.742,-.6799,.1779;1.0517,-.3369,1.8331;-.8907,-.1917,-.0884;-1.7973,-1.1564,-.6271;-3.0869,-.8843,-.7483;-3.7076,.4023,-.3306;-2.7007,1.3303,.2495;-1.4079,1.0547,.3637;-1.3666,-2.0954,-.9492;-3.715,-1.649,-1.1847;-4.206,.8751,-1.1842;-4.5084,.2183,.3937;-3.0306,2.2967,.6064;-.7017,1.748,.7951; -3002.13225621 1041.62252703 -4043.75478324 -6221.49237436 2177.73759112 -6001.26212620 2999.12986999 2.00100109 55.000016233600 55.000016233600 110.000032467199 -48.691017256377 -2.357149118680 -51.048166375057 0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 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592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 2.0000 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-299.5199 -299.1717 -240.9880 -181.4836 -181.4077 -181.3443 -76.2445 -76.1884 -76.1046 -76.0219 -75.9912 -47.8154 -45.2016 -45.0801 -37.7296 -33.0365 -31.6379 -30.6217 -29.2459 -26.6594 -25.9821 -24.5858 -24.4718 -23.9556 -23.5003 -22.0278 -21.8358 -21.6113 -21.3781 -20.9525 -20.5133 -20.3708 -19.8564 -19.7263 -19.3209 -18.8760 -18.2837 -17.3774 -16.6777 -16.0096 -14.2404 -12.4325 -5.9213 -4.6292 -2.6611 -2.4747 -1.6005 -1.1183 -1.0708 -0.7060 -0.5100 -0.3635 -0.0417 0.0882 0.1702 0.4019 0.9203 1.0994 1.4952 1.6925 1.7696 2.3241 2.5193 2.7641 2.8798 3.3331 3.5641 3.6290 3.8629 4.1735 4.4608 4.4868 5.0271 5.1268 5.3512 5.5298 5.6773 6.0392 6.1561 6.3937 6.6207 6.8493 7.1770 7.2095 7.4310 7.7403 7.8304 7.9424 8.3938 8.5260 8.7300 8.9016 9.1074 9.4921 9.6089 10.1229 10.3658 10.5148 10.8335 10.9500 11.2957 11.4592 11.7229 11.9079 12.0052 12.3847 12.5685 12.7329 12.8477 13.0201 13.4215 13.7783 13.8387 14.8428 15.0931 15.4382 15.7461 16.0245 16.5767 16.7816 16.8293 17.4198 17.8037 18.0927 18.1804 18.4583 18.6451 18.8657 18.9812 19.2749 19.7997 20.1994 20.5882 20.6982 20.8563 21.1293 21.3203 21.6077 21.9868 22.3665 22.4170 22.8256 22.9280 22.9834 23.0980 23.4979 23.9584 24.1946 24.3724 24.6542 25.0631 25.5615 25.8524 26.0243 26.0869 26.3724 26.5724 26.8103 27.1643 27.6073 27.7919 27.8789 28.2430 28.3223 28.6529 29.0192 29.3055 29.7195 30.2215 30.3022 30.5991 30.9311 31.0458 31.5592 31.6581 31.8455 32.1301 32.2637 32.6182 32.9406 33.4854 34.0133 34.5906 34.8687 35.1418 35.4860 35.5223 36.0838 36.7360 36.8424 37.3080 37.6187 38.1476 38.4331 38.5268 38.9610 39.5885 39.8782 40.3420 41.2496 41.4850 41.9395 42.6174 43.0596 43.2654 43.4722 43.9614 44.2821 44.7532 44.8478 45.0614 45.3094 45.8105 45.8599 46.0469 46.2756 46.5306 46.6460 46.7939 46.9380 47.2703 47.3077 47.6761 47.8282 48.2633 48.5833 48.8175 49.0995 49.2237 49.5503 49.9327 50.5437 50.7519 50.9257 51.4936 51.7253 51.9674 52.0318 52.2197 52.7261 53.1950 53.4016 53.6339 53.9795 54.1442 54.5769 54.7826 55.1488 55.7064 55.8601 56.0443 56.6266 56.7829 57.1645 57.4538 57.7834 57.9345 58.3042 58.5786 58.9507 59.0454 59.3589 59.8058 60.1379 60.3020 60.4140 61.0895 61.3443 61.4628 61.7460 62.1426 62.3729 62.6468 62.7465 63.5261 63.8376 64.2360 64.5658 64.9229 65.2344 65.4374 65.8305 66.0558 66.3888 66.8568 67.1006 67.1706 67.5307 67.6369 68.0000 68.5765 68.8546 68.9390 69.4332 69.5561 70.0287 70.2917 70.4765 70.6683 70.9911 71.6461 72.0653 72.1092 72.6306 72.6895 73.0713 73.5226 73.7087 74.1648 74.4696 74.8929 75.2365 75.3644 75.6067 76.2507 76.4121 76.6436 76.9092 76.9901 77.8903 78.0258 78.5029 78.7198 79.1041 79.5449 80.2360 80.5125 80.8797 81.1323 81.8571 82.2164 82.5293 83.0318 83.5119 83.6481 84.4676 84.6927 85.5259 85.5615 85.9214 86.0246 86.1720 87.0859 87.7611 87.8025 88.1122 88.6039 88.8023 89.2635 90.1203 90.3754 90.8076 91.5806 91.8366 92.3529 92.4649 92.8906 93.1826 93.6087 94.1899 94.7612 95.2416 95.5971 95.8057 96.0314 96.1966 96.8797 97.3060 97.5939 97.9051 98.9668 99.3965 100.0129 100.3694 101.0639 101.4909 102.2083 103.0922 104.3245 104.8435 105.6530 105.8904 106.4393 107.3172 107.6013 108.0447 108.2951 109.2085 109.5174 110.0782 110.3237 110.8170 111.0812 111.3067 111.8121 112.8101 113.2012 113.6402 114.4519 114.5900 114.7789 115.1862 115.7488 116.4100 116.6417 116.8937 117.4874 117.8105 118.6627 118.7928 119.3336 119.6063 120.3468 120.7471 121.7923 122.7978 123.5497 123.6082 125.3092 125.4652 125.9756 127.4178 127.9997 128.5016 128.8983 130.0886 130.2625 132.1082 132.6083 133.9389 135.1745 135.4085 135.8037 136.2528 137.2090 137.5971 138.2948 138.4939 138.8331 138.9845 139.4741 139.9773 140.6485 140.7153 141.0737 141.2036 141.4251 142.3140 142.8958 143.3582 143.9090 144.3204 144.4596 145.4858 145.5318 146.0453 146.6425 147.6152 148.1457 148.6332 149.0098 149.1649 149.7052 149.9852 150.2885 150.6588 150.9488 151.0551 151.7140 152.2313 152.3662 153.8087 154.6080 155.1213 155.2934 155.5905 155.6968 156.3214 156.4238 157.3588 157.7141 157.9555 158.1896 159.4563 159.5606 160.0804 160.1155 160.2922 160.9080 161.2685 162.0177 162.3656 162.8504 163.1212 163.3792 163.4128 165.0629 165.2391 166.0339 166.3414 166.7002 167.6256 167.8777 167.9765 168.3499 168.4053 169.1955 169.3874 169.8989 170.0528 170.3054 170.6406 171.1108 172.2143 172.3180 172.5908 172.9091 173.1446 173.6455 173.9863 174.3493 174.4434 174.8197 175.3107 175.5973 175.8799 176.0800 176.6108 177.4217 177.8358 177.9476 178.5427 178.9816 179.5531 179.9753 180.2687 180.4596 180.5941 180.8629 181.0544 181.4919 181.7599 182.2229 182.6554 183.8599 184.1567 185.2185 185.2285 185.3254 185.8028 186.7154 187.4291 187.9241 188.0981 188.2273 189.3742 189.9147 190.2571 190.3922 191.0835 191.3929 191.9907 192.5519 193.3663 194.3587 195.0246 195.2410 195.8404 196.5281 197.4498 197.8515 198.4837 199.6867 200.2065 200.4507 201.3636 202.2030 202.5194 203.1423 203.5185 203.9239 204.7356 205.0976 205.7243 206.2077 206.4673 206.7307 206.9969 207.8567 208.5054 209.1823 210.5414 210.7327 211.2898 211.8889 212.0513 212.3835 212.7460 212.7937 213.3756 214.1008 214.5821 215.0252 215.7784 215.9423 216.1882 216.8423 217.3373 217.6305 218.0266 219.2014 220.2097 220.7086 220.7680 221.1905 221.5278 221.5870 222.3298 222.6200 222.8980 223.9998 224.2381 224.6260 224.8928 225.1916 226.6455 226.9522 228.2389 228.8146 229.2769 229.5108 229.9485 230.1997 230.4627 231.4035 231.7434 231.9910 232.5390 232.6318 233.6969 233.8500 234.3150 234.5856 235.6490 235.8035 236.0801 236.3903 236.6752 237.1810 237.4727 237.9570 238.3687 238.5714 239.8544 240.1705 240.5650 241.2154 242.3906 243.2338 243.3192 244.3193 244.4700 245.1890 245.7791 246.0499 247.4206 248.0159 248.2724 248.4847 248.9018 251.5315 253.0716 253.3232 253.8878 254.2975 254.6781 255.4847 256.3631 256.6118 258.5690 259.3050 259.9076 260.7028 260.8577 262.0446 264.0010 265.3568 266.2395 267.1742 268.0315 268.1788 268.6792 269.8051 270.4895 272.5923 272.6822 273.3870 274.0592 275.5153 275.6971 277.0858 277.4366 277.6795 279.5902 280.1544 280.6787 280.8701 285.2255 286.5841 287.1847 288.4659 294.2400 297.3173 297.7094 300.0710 303.3649 308.7389 313.2303 313.3904 313.4215 313.4280 313.7332 313.7715 313.8075 313.8325 313.8472 313.8714 313.8970 313.9428 314.0634 314.4115 315.0076 315.3339 316.3153 316.5603 318.2574 320.0695 320.5110 320.6928 323.8698 328.8783 329.8832 334.0604 336.7837 337.3662 337.8611 341.7887 343.3684 345.2994 345.6361 356.5767 357.3621 363.4858 366.8618 371.7970 378.1034 401.7024 401.7666 401.9503 402.0762 402.1904 402.3269 403.8187 404.8177 405.0110 405.9629 407.6525 408.9584 409.7431 410.4922 412.8511 416.5043 417.4125 423.8400 425.4278 425.8748 427.2111 432.4279 435.7477 436.7978 437.4548 437.8350 438.5981 438.8427 444.0553 445.1521 445.9400 446.4962 447.6814 448.8023 455.9237 456.1080 456.8381 461.0147 462.3284 693.4408 778.4608 784.9247 801.8565 804.7367 805.7824 844.1952 844.5756 845.3804 846.0181 847.9794 848.9051 852.7425 1019.2725 1038.8610 1492.0706 1499.6640 1500.5342 2240.6148 4040.1784 4046.9186 4065.8913 4067.0315 4068.1533 5377.9182 5400.7445 7624.8249 7806.9526 7816.7170 7817.8183 43717.1816 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se F N C C C C C H H H H H H -0.132397 0.168133 -0.142631 1.161633 -0.341333 -0.332923 0.046630 -0.079791 0.002603 -0.077673 0.044050 0.097633 0.133743 0.095785 0.093039 0.137689 0.125809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se F N C C C C C H H H H H H 0.176212 -0.399002 0.165298 0.969219 -0.031552 0.135766 -0.076714 0.116705 0.119061 0.125405 -0.063405 -0.063549 -0.036877 -0.018341 -0.018554 -0.035421 -0.064251 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se F N C C C C C H H H H H H 9.1324 6.8319 9.1426 32.8384 9.3413 7.3329 5.9534 6.0798 5.9974 6.0777 5.9559 0.9024 0.8663 0.9042 0.9070 0.8623 0.8742 9.0000 7.0000 9.0000 34.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1324 0.1681 -0.1426 1.1616 -0.3413 -0.3329 0.0466 -0.0798 0.0026 -0.0777 0.0441 0.0976 0.1337 0.0958 0.0930 0.1377 0.1258 1.0277 2.8495 1.0238 3.4869 0.9881 3.2700 3.7436 3.8419 3.8499 3.8229 3.7252 0.9913 0.9848 0.9816 0.9808 0.9850 0.9958 1.0277 2.8495 1.0238 3.4869 0.9881 3.2700 3.7436 3.8419 3.8499 3.8229 3.7252 0.9913 0.9848 0.9816 0.9808 0.9850 0.9958 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9419 0.9350 0.8927 0.9074 1.3778 0.9140 0.9165 1.7956 0.9739 0.9692 0.9569 0.9738 0.9441 0.9410 1.7566 0.9600 0.9644 0 1 1 2 1 3 3 4 3 5 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 8 14 9 10 9 15 10 16 -3003.439272614 -0.013766428 -3003.453039041806 -29.06221 27.31496 -1.74725 6.79340 -7.46437 -0.67096 -3.50235 3.11606 -0.38629 1.91110 4.85762